4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;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 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate

C81H88N12O14 — CID 172985368

IUPAC4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;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 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc(OC)c(OC2CCCC2)c1.COc1ccc([C@@]2(C#N)CCC[C@H](c3nc(C)no3)C2)cc1OC1CCCC1.O=[N+]([O-])c1cccc(-c2cc(Cc3ccccc3)cc(/C=N/O)c2O)c1.O=[N+]([O-])c1cccc(-c2nn3c(CC4CCC4)nnc3c3cccnc23)c1
InChIInChI=1S/C22H27N3O3.C20H16N2O4.C20H29NO5.C19H16N6O2/c1-15-24-21(28-25-15)16-6-5-11-22(13-16,14-23)17-9-10-19(26-2)20(12-17)27-18-7-3-4-8-18;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/h9-10,12,16,18H,3-8,11,13H2,1-2H3;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+;;/t16-,22-;;;/m0.../s1
InChIKeyPPSYGKDEONEMEI-NDVZCNMOSA-N
MW1453.66 g/mol
LogP16.12
Rot. Bonds22

About 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;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 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate

4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;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 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate (PubChem CID 172985368) has the molecular formula C81H88N12O14 and a molecular weight of 1453.66 g/mol. Its IUPAC name is 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;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 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Name4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;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 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate
PubChem CID172985368
Molecular FormulaC81H88N12O14
Molecular Weight1453.66 g/mol
Exact Mass1452.65
IUPAC Name4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;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 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc(OC)c(OC2CCCC2)c1.COc1ccc([C@@]2(C#N)CCC[C@H](c3nc(C)no3)C2)cc1OC1CCCC1.O=[N+]([O-])c1cccc(-c2cc(Cc3ccccc3)cc(/C=N/O)c2O)c1.O=[N+]([O-])c1cccc(-c2nn3c(CC4CCC4)nnc3c3cccnc23)c1
InChIInChI=1S/C22H27N3O3.C20H16N2O4.C20H29NO5.C19H16N6O2/c1-15-24-21(28-25-15)16-6-5-11-22(13-16,14-23)17-9-10-19(26-2)20(12-17)27-18-7-3-4-8-18;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/h9-10,12,16,18H,3-8,11,13H2,1-2H3;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+;;/t16-,22-;;;/m0.../s1
InChIKeyPPSYGKDEONEMEI-NDVZCNMOSA-N
XLogP16.12
TPSA350.10 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.66
LogP ≤ 516.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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'}

Analyze 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;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 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;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 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate?
The IUPAC name of 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;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 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate (CID 172985368) is 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;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 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;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 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;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 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)c1ccc(OC)c(OC2CCCC2)c1.COc1ccc([C@@]2(C#N)CCC[C@H](c3nc(C)no3)C2)cc1OC1CCCC1.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 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;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 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate?
The InChIKey is PPSYGKDEONEMEI-NDVZCNMOSA-N. The full InChI is InChI=1S/C22H27N3O3.C20H16N2O4.C20H29NO5.C19H16N6O2/c1-15-24-21(28-25-15)16-6-5-11-22(13-16,14-23)17-9-10-19(26-2)20(12-17)27-18-7-3-4-8-18;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/h9-10,12,16,18H,3-8,11,13H2,1-2H3;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+;;/t16-,22-;;;/m0.../s1.
What are the key properties of 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;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 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate?
4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;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 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate has a molecular weight of 1453.66 g/mol, XLogP of 16.12, 22 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;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 2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 172985368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).