4-[(1S,7aR)-4-[2-[(2-amino-4-nitrophenyl)hydrazinylidene]ethyl]-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanoic acid

C29H42N4O5 — CID 143014793

IUPAC4-[(1S,7aR)-4-[2-[(2-amino-4-nitrophenyl)hydrazinylidene]ethyl]-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanoic acid
SMILESC[C@]1(C2CC[C@@]3(C)C(CC[C@@H]3CCCC(=O)O)C2CC=NNc2ccc([N+](=O)[O-])cc2N)CCCCC1=O
InChIInChI=1S/C29H42N4O5/c1-28-16-13-23(29(2)15-4-3-7-26(29)34)21(22(28)11-9-19(28)6-5-8-27(35)36)14-17-31-32-25-12-10-20(33(37)38)18-24(25)30/h10,12,17-19,21-23,32H,3-9,11,13-16,30H2,1-2H3,(H,35,36)/t19-,21?,22?,23?,28+,29+/m0/s1
InChIKeyNEZPVBUCHAPPBR-MKMNNKPBSA-N
MW526.68 g/mol
LogP6.43
Rot. Bonds10

About 4-[(1S,7aR)-4-[2-[(2-amino-4-nitrophenyl)hydrazinylidene]ethyl]-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanoic acid

4-[(1S,7aR)-4-[2-[(2-amino-4-nitrophenyl)hydrazinylidene]ethyl]-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanoic acid (PubChem CID 143014793) has the molecular formula C29H42N4O5 and a molecular weight of 526.68 g/mol. Its IUPAC name is 4-[(1S,7aR)-4-[2-[(2-amino-4-nitrophenyl)hydrazinylidene]ethyl]-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(1S,7aR)-4-[2-[(2-amino-4-nitrophenyl)hydrazinylidene]ethyl]-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanoic acid
PubChem CID143014793
Molecular FormulaC29H42N4O5
Molecular Weight526.68 g/mol
Exact Mass526.32
IUPAC Name4-[(1S,7aR)-4-[2-[(2-amino-4-nitrophenyl)hydrazinylidene]ethyl]-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanoic acid
SMILESC[C@]1(C2CC[C@@]3(C)C(CC[C@@H]3CCCC(=O)O)C2CC=NNc2ccc([N+](=O)[O-])cc2N)CCCCC1=O
InChIInChI=1S/C29H42N4O5/c1-28-16-13-23(29(2)15-4-3-7-26(29)34)21(22(28)11-9-19(28)6-5-8-27(35)36)14-17-31-32-25-12-10-20(33(37)38)18-24(25)30/h10,12,17-19,21-23,32H,3-9,11,13-16,30H2,1-2H3,(H,35,36)/t19-,21?,22?,23?,28+,29+/m0/s1
InChIKeyNEZPVBUCHAPPBR-MKMNNKPBSA-N
XLogP6.43
TPSA147.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trans-(2R,5S)-2-[(1S,4S,7aR)-4-[(2E)-2-[(2,4-dinitrophenyl)-methylhydrazinylidene]ethyl]-7a-methyl-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-hydroxy-2-methylcyclohexan-1-one
CID 172931356
4-[(8S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 138654434
4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145049546
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoic acid
CID 15107201
N-[(E)-(1-methylcyclohexyl)methylideneamino]-2,4-dinitroaniline
CID 10518720
4-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 144848710
bis(4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid);ethane
CID 143727484
4-[(6R,7R,9S)-6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 142492674
5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid
CID 3546109
3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 98547405
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]cyclohexane-1-carboxylic acid
CID 54612165
4-[(6R)-7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145364623

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,7aR)-4-[2-[(2-amino-4-nitrophenyl)hydrazinylidene]ethyl]-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanoic acid?
The IUPAC name of 4-[(1S,7aR)-4-[2-[(2-amino-4-nitrophenyl)hydrazinylidene]ethyl]-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanoic acid (CID 143014793) is 4-[(1S,7aR)-4-[2-[(2-amino-4-nitrophenyl)hydrazinylidene]ethyl]-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanoic acid.
What is the SMILES notation for 4-[(1S,7aR)-4-[2-[(2-amino-4-nitrophenyl)hydrazinylidene]ethyl]-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanoic acid?
The canonical SMILES for 4-[(1S,7aR)-4-[2-[(2-amino-4-nitrophenyl)hydrazinylidene]ethyl]-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanoic acid is C[C@]1(C2CC[C@@]3(C)C(CC[C@@H]3CCCC(=O)O)C2CC=NNc2ccc([N+](=O)[O-])cc2N)CCCCC1=O.
What is the InChIKey of 4-[(1S,7aR)-4-[2-[(2-amino-4-nitrophenyl)hydrazinylidene]ethyl]-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanoic acid?
The InChIKey is NEZPVBUCHAPPBR-MKMNNKPBSA-N. The full InChI is InChI=1S/C29H42N4O5/c1-28-16-13-23(29(2)15-4-3-7-26(29)34)21(22(28)11-9-19(28)6-5-8-27(35)36)14-17-31-32-25-12-10-20(33(37)38)18-24(25)30/h10,12,17-19,21-23,32H,3-9,11,13-16,30H2,1-2H3,(H,35,36)/t19-,21?,22?,23?,28+,29+/m0/s1.
What are the key properties of 4-[(1S,7aR)-4-[2-[(2-amino-4-nitrophenyl)hydrazinylidene]ethyl]-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanoic acid?
4-[(1S,7aR)-4-[2-[(2-amino-4-nitrophenyl)hydrazinylidene]ethyl]-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanoic acid has a molecular weight of 526.68 g/mol, XLogP of 6.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,7aR)-4-[2-[(2-amino-4-nitrophenyl)hydrazinylidene]ethyl]-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanoic acid is sourced from PubChem (CID 143014793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).