5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;2-[5-(3-cyclopentyloxy-4-methoxyphenyl)furan-2-yl]pyridine;N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-methylbenzenesulfonamide;9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-N,N-dipropylbenzenesulfonamide;ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate;methyl 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate

C168H203N19O24S2 — CID 160946006

About 5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;2-[5-(3-cyclopentyloxy-4-methoxyphenyl)furan-2-yl]pyridine;N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-methylbenzenesulfonamide;9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-N,N-dipropylbenzenesulfonamide;ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate;methyl 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate

5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;2-[5-(3-cyclopentyloxy-4-methoxyphenyl)furan-2-yl]pyridine;N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-methylbenzenesulfonamide;9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-N,N-dipropylbenzenesulfonamide;ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate;methyl 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate (PubChem CID 160946006) has the molecular formula C168H203N19O24S2 and a molecular weight of 2936.71 g/mol. Its IUPAC name is 5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;2-[5-(3-cyclopentyloxy-4-methoxyphenyl)furan-2-yl]pyridine;N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-methylbenzenesulfonamide;9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-N,N-dipropylbenzenesulfonamide;ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate;methyl 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: 5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;2-[5-(3-cyclopentyloxy-4-methoxyphenyl)furan-2-yl]pyridine;N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-methylbenzenesulfonamide;9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-N,N-dipropylbenzenesulfonamide;ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate;methyl 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate
• PubChem CID: 160946006
• Molecular Formula: C168H203N19O24S2
• Molecular Weight: 2936.71 g/mol
• Exact Mass: 2934.47
• IUPAC Name: 5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;2-[5-(3-cyclopentyloxy-4-methoxyphenyl)furan-2-yl]pyridine;N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-methylbenzenesulfonamide;9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-N,N-dipropylbenzenesulfonamide;ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate;methyl 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate
• SMILES: CCCN(CCC)S(=O)(=O)c1ccc(C2=NC3CCCCC3c3cc(OCC)c(OC)cc32)cc1.CCOC(=O)C1CCC(C2=NC3CCCCC3c3cc(OCC)c(OC)cc32)CC1.CCOc1cc2c(cc1OC)C(c1ccc(-c3nnn(CC)n3)cc1)=NC1CCCCC21.CCOc1cc2c(cc1OCC)C1CN(C)CCC1N=C2c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1.COC(=O)C(CC(C)C)NC(=O)c1ccc(OC)c(OC2CCCC2)c1.COc1ccc(-c2ccc(-c3ccccn3)o2)cc1OC1CCCC1.O=[N+]([O-])c1cccc(-c2nn3c(CC4CCC4)nnc3c3cccnc23)c1
• InChI: InChI=1S/C30H35N3O4S.C28H38N2O4S.C25H29N5O2.C25H35NO4.C21H21NO3.C20H29NO5.C19H16N6O2/c1-5-36-28-17-24-25(18-29(28)37-6-2)30(31-27-15-16-33(4)19-26(24)27)21-9-11-22(12-10-21)32-38(34,35)23-13-7-20(3)8-14-23;1-5-16-30(17-6-2)35(31,32)21-14-12-20(13-15-21)28-24-19-26(33-4)27(34-7-3)18-23(24)22-10-8-9-11-25(22)29-28;1-4-30-28-25(27-29-30)17-12-10-16(11-13-17)24-20-15-22(31-3)23(32-5-2)14-19(20)18-8-6-7-9-21(18)26-24;1-4-29-23-14-19-18-8-6-7-9-21(18)26-24(20(19)15-22(23)28-3)16-10-12-17(13-11-16)25(27)30-5-2;1-23-20-10-9-15(14-21(20)24-16-6-2-3-7-16)18-11-12-19(25-18)17-8-4-5-13-22-17;1-13(2)11-16(20(23)25-4)21-19(22)14-9-10-17(24-3)18(12-14)26-15-7-5-6-8-15;26-25(27)14-7-2-6-13(11-14)17-18-15(8-3-9-20-18)19-22-21-16(24(19)23-17)10-12-4-1-5-12/h7-14,17-18,26-27,32H,5-6,15-16,19H2,1-4H3;12-15,18-19,22,25H,5-11,16-17H2,1-4H3;10-15,18,21H,4-9H2,1-3H3;14-18,21H,4-13H2,1-3H3;4-5,8-14,16H,2-3,6-7H2,1H3;9-10,12-13,15-16H,5-8,11H2,1-4H3,(H,21,22);2-3,6-9,11-12H,1,4-5,10H2
• InChIKey: SVCQMSUVCJRBAO-UHFFFAOYSA-N
• XLogP: 33.21
• TPSA: 497.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 39
• Rotatable Bonds: 47
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2936.71
LogP ≤ 5	33.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;2-[5-(3-cyclopentyloxy-4-methoxyphenyl)furan-2-yl]pyridine;N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-methylbenzenesulfonamide;9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-N,N-dipropylbenzenesulfonamide;ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate;methyl 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate?

The IUPAC name of 5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;2-[5-(3-cyclopentyloxy-4-methoxyphenyl)furan-2-yl]pyridine;N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-methylbenzenesulfonamide;9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-N,N-dipropylbenzenesulfonamide;ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate;methyl 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate (CID 160946006) is 5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;2-[5-(3-cyclopentyloxy-4-methoxyphenyl)furan-2-yl]pyridine;N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-methylbenzenesulfonamide;9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-N,N-dipropylbenzenesulfonamide;ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate;methyl 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate.

What is the SMILES notation for 5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;2-[5-(3-cyclopentyloxy-4-methoxyphenyl)furan-2-yl]pyridine;N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-methylbenzenesulfonamide;9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-N,N-dipropylbenzenesulfonamide;ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate;methyl 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate?

The canonical SMILES for 5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;2-[5-(3-cyclopentyloxy-4-methoxyphenyl)furan-2-yl]pyridine;N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-methylbenzenesulfonamide;9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-N,N-dipropylbenzenesulfonamide;ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate;methyl 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate is CCCN(CCC)S(=O)(=O)c1ccc(C2=NC3CCCCC3c3cc(OCC)c(OC)cc32)cc1.CCOC(=O)C1CCC(C2=NC3CCCCC3c3cc(OCC)c(OC)cc32)CC1.CCOc1cc2c(cc1OC)C(c1ccc(-c3nnn(CC)n3)cc1)=NC1CCCCC21.CCOc1cc2c(cc1OCC)C1CN(C)CCC1N=C2c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1.COC(=O)C(CC(C)C)NC(=O)c1ccc(OC)c(OC2CCCC2)c1.COc1ccc(-c2ccc(-c3ccccn3)o2)cc1OC1CCCC1.O=[N+]([O-])c1cccc(-c2nn3c(CC4CCC4)nnc3c3cccnc23)c1.

What is the InChIKey of 5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;2-[5-(3-cyclopentyloxy-4-methoxyphenyl)furan-2-yl]pyridine;N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-methylbenzenesulfonamide;9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-N,N-dipropylbenzenesulfonamide;ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate;methyl 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate?

The InChIKey is SVCQMSUVCJRBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4S.C28H38N2O4S.C25H29N5O2.C25H35NO4.C21H21NO3.C20H29NO5.C19H16N6O2/c1-5-36-28-17-24-25(18-29(28)37-6-2)30(31-27-15-16-33(4)19-26(24)27)21-9-11-22(12-10-21)32-38(34,35)23-13-7-20(3)8-14-23;1-5-16-30(17-6-2)35(31,32)21-14-12-20(13-15-21)28-24-19-26(33-4)27(34-7-3)18-23(24)22-10-8-9-11-25(22)29-28;1-4-30-28-25(27-29-30)17-12-10-16(11-13-17)24-20-15-22(31-3)23(32-5-2)14-19(20)18-8-6-7-9-21(18)26-24;1-4-29-23-14-19-18-8-6-7-9-21(18)26-24(20(19)15-22(23)28-3)16-10-12-17(13-11-16)25(27)30-5-2;1-23-20-10-9-15(14-21(20)24-16-6-2-3-7-16)18-11-12-19(25-18)17-8-4-5-13-22-17;1-13(2)11-16(20(23)25-4)21-19(22)14-9-10-17(24-3)18(12-14)26-15-7-5-6-8-15;26-25(27)14-7-2-6-13(11-14)17-18-15(8-3-9-20-18)19-22-21-16(24(19)23-17)10-12-4-1-5-12/h7-14,17-18,26-27,32H,5-6,15-16,19H2,1-4H3;12-15,18-19,22,25H,5-11,16-17H2,1-4H3;10-15,18,21H,4-9H2,1-3H3;14-18,21H,4-13H2,1-3H3;4-5,8-14,16H,2-3,6-7H2,1H3;9-10,12-13,15-16H,5-8,11H2,1-4H3,(H,21,22);2-3,6-9,11-12H,1,4-5,10H2.

What are the key properties of 5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;2-[5-(3-cyclopentyloxy-4-methoxyphenyl)furan-2-yl]pyridine;N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-methylbenzenesulfonamide;9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-N,N-dipropylbenzenesulfonamide;ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate;methyl 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate?

5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;2-[5-(3-cyclopentyloxy-4-methoxyphenyl)furan-2-yl]pyridine;N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-methylbenzenesulfonamide;9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-N,N-dipropylbenzenesulfonamide;ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate;methyl 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate has a molecular weight of 2936.71 g/mol, XLogP of 33.21, 47 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;2-[5-(3-cyclopentyloxy-4-methoxyphenyl)furan-2-yl]pyridine;N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-methylbenzenesulfonamide;9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-N,N-dipropylbenzenesulfonamide;ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate;methyl 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 160946006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).