(4aR,10bR)-9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dipropylbenzenesulfonamide;N-[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide;4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;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;methyl (2S)-2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate

C141H161N19O21S2 — CID 172975949

About (4aR,10bR)-9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dipropylbenzenesulfonamide;N-[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide;4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;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;methyl (2S)-2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate

(4aR,10bR)-9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dipropylbenzenesulfonamide;N-[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide;4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;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;methyl (2S)-2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate (PubChem CID 172975949) has the molecular formula C141H161N19O21S2 and a molecular weight of 2522.08 g/mol. Its IUPAC name is (4aR,10bR)-9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dipropylbenzenesulfonamide;N-[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide;4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;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;methyl (2S)-2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: (4aR,10bR)-9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dipropylbenzenesulfonamide;N-[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide;4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;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;methyl (2S)-2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate
• PubChem CID: 172975949
• Molecular Formula: C141H161N19O21S2
• Molecular Weight: 2522.08 g/mol
• Exact Mass: 2520.16
• IUPAC Name: (4aR,10bR)-9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dipropylbenzenesulfonamide;N-[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide;4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;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;methyl (2S)-2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate
• SMILES: CCCN(CCC)S(=O)(=O)c1ccc(C2=N[C@@H]3CCCC[C@@H]3c3cc(OCC)c(OC)cc32)cc1.CCOc1cc2c(cc1OC)C(c1ccc(-c3nnn(CC)n3)cc1)=N[C@@H]1CCCC[C@H]21.CCOc1cc2c(cc1OC)C(c1ccc(NS(=O)(=O)c3ccc(C)cc3)cc1)=N[C@@H]1CCN(C)C[C@H]21.COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(OC)c(OC2CCCC2)c1.O=[N+]([O-])c1cccc(-c2cc(Cc3ccccc3)cc(/C=N/O)c2O)c1.O=[N+]([O-])c1cccc(-c2nn3c(CC4CCC4)nnc3c3cccnc23)c1
• InChI: InChI=1S/C29H33N3O4S.C28H38N2O4S.C25H29N5O2.C20H16N2O4.C20H29NO5.C19H16N6O2/c1-5-36-28-16-23-24(17-27(28)35-4)29(30-26-14-15-32(3)18-25(23)26)20-8-10-21(11-9-20)31-37(33,34)22-12-6-19(2)7-13-22;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;23-20-17(13-21-24)10-15(9-14-5-2-1-3-6-14)11-19(20)16-7-4-8-18(12-16)22(25)26;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/h6-13,16-17,25-26,31H,5,14-15,18H2,1-4H3;12-15,18-19,22,25H,5-11,16-17H2,1-4H3;10-15,18,21H,4-9H2,1-3H3;1-8,10-13,23-24H,9H2;9-10,12-13,15-16H,5-8,11H2,1-4H3,(H,21,22);2-3,6-9,11-12H,1,4-5,10H2/b;;;21-13+;;/t25-,26-;22-,25-;18-,21-;;16-;/m111.0./s1
• InChIKey: MSELRARYZLQYEZ-MHLWZDPGSA-N
• XLogP: 26.56
• TPSA: 491.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 40
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2522.08
LogP ≤ 5	26.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dipropylbenzenesulfonamide;N-[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide;4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;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;methyl (2S)-2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate?

The IUPAC name of (4aR,10bR)-9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dipropylbenzenesulfonamide;N-[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide;4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;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;methyl (2S)-2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate (CID 172975949) is (4aR,10bR)-9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dipropylbenzenesulfonamide;N-[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide;4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;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;methyl (2S)-2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate.

What is the SMILES notation for (4aR,10bR)-9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dipropylbenzenesulfonamide;N-[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide;4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;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;methyl (2S)-2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate?

The canonical SMILES for (4aR,10bR)-9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dipropylbenzenesulfonamide;N-[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide;4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;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;methyl (2S)-2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate is CCCN(CCC)S(=O)(=O)c1ccc(C2=N[C@@H]3CCCC[C@@H]3c3cc(OCC)c(OC)cc32)cc1.CCOc1cc2c(cc1OC)C(c1ccc(-c3nnn(CC)n3)cc1)=N[C@@H]1CCCC[C@H]21.CCOc1cc2c(cc1OC)C(c1ccc(NS(=O)(=O)c3ccc(C)cc3)cc1)=N[C@@H]1CCN(C)C[C@H]21.COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(OC)c(OC2CCCC2)c1.O=[N+]([O-])c1cccc(-c2cc(Cc3ccccc3)cc(/C=N/O)c2O)c1.O=[N+]([O-])c1cccc(-c2nn3c(CC4CCC4)nnc3c3cccnc23)c1.

What is the InChIKey of (4aR,10bR)-9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dipropylbenzenesulfonamide;N-[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide;4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;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;methyl (2S)-2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate?

The InChIKey is MSELRARYZLQYEZ-MHLWZDPGSA-N. The full InChI is InChI=1S/C29H33N3O4S.C28H38N2O4S.C25H29N5O2.C20H16N2O4.C20H29NO5.C19H16N6O2/c1-5-36-28-16-23-24(17-27(28)35-4)29(30-26-14-15-32(3)18-25(23)26)20-8-10-21(11-9-20)31-37(33,34)22-12-6-19(2)7-13-22;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;23-20-17(13-21-24)10-15(9-14-5-2-1-3-6-14)11-19(20)16-7-4-8-18(12-16)22(25)26;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/h6-13,16-17,25-26,31H,5,14-15,18H2,1-4H3;12-15,18-19,22,25H,5-11,16-17H2,1-4H3;10-15,18,21H,4-9H2,1-3H3;1-8,10-13,23-24H,9H2;9-10,12-13,15-16H,5-8,11H2,1-4H3,(H,21,22);2-3,6-9,11-12H,1,4-5,10H2/b;;;21-13+;;/t25-,26-;22-,25-;18-,21-;;16-;/m111.0./s1.

What are the key properties of (4aR,10bR)-9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dipropylbenzenesulfonamide;N-[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide;4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;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;methyl (2S)-2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate?

(4aR,10bR)-9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dipropylbenzenesulfonamide;N-[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide;4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;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;methyl (2S)-2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate has a molecular weight of 2522.08 g/mol, XLogP of 26.56, 40 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,10bR)-9-ethoxy-6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine;4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dipropylbenzenesulfonamide;N-[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide;4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;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;methyl (2S)-2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 172975949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).