N-carbamoyl-1-(cyclopropylmethyl)-7a-hydroxy-N-[(4-hydroxyphenyl)methyl]-3a-[(E)-2-methyl-5-oxohex-3-en-3-yl]-2,2a,3,4,5,6,7,7b-octahydroindeno[1,2-b]azete-5-carboxamide

C30H41N3O5 — CID 123635949

IUPACN-carbamoyl-1-(cyclopropylmethyl)-7a-hydroxy-N-[(4-hydroxyphenyl)methyl]-3a-[(E)-2-methyl-5-oxohex-3-en-3-yl]-2,2a,3,4,5,6,7,7b-octahydroindeno[1,2-b]azete-5-carboxamide
SMILESCC(=O)/C=C(\C(C)C)C12CC(C(=O)N(Cc3ccc(O)cc3)C(N)=O)CCC1(O)C1C(CN1CC1CC1)C2
InChIInChI=1S/C30H41N3O5/c1-18(2)25(12-19(3)34)29-13-22(27(36)33(28(31)37)16-21-6-8-24(35)9-7-21)10-11-30(29,38)26-23(14-29)17-32(26)15-20-4-5-20/h6-9,12,18,20,22-23,26,35,38H,4-5,10-11,13-17H2,1-3H3,(H2,31,37)/b25-12+
InChIKeyXVLWLWBXBBERGT-BRJLIKDPSA-N
MW523.67 g/mol
LogP3.60
Rot. Bonds8

About N-carbamoyl-1-(cyclopropylmethyl)-7a-hydroxy-N-[(4-hydroxyphenyl)methyl]-3a-[(E)-2-methyl-5-oxohex-3-en-3-yl]-2,2a,3,4,5,6,7,7b-octahydroindeno[1,2-b]azete-5-carboxamide

N-carbamoyl-1-(cyclopropylmethyl)-7a-hydroxy-N-[(4-hydroxyphenyl)methyl]-3a-[(E)-2-methyl-5-oxohex-3-en-3-yl]-2,2a,3,4,5,6,7,7b-octahydroindeno[1,2-b]azete-5-carboxamide (PubChem CID 123635949) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is N-carbamoyl-1-(cyclopropylmethyl)-7a-hydroxy-N-[(4-hydroxyphenyl)methyl]-3a-[(E)-2-methyl-5-oxohex-3-en-3-yl]-2,2a,3,4,5,6,7,7b-octahydroindeno[1,2-b]azete-5-carboxamide.

Molecular Properties

Compound NameN-carbamoyl-1-(cyclopropylmethyl)-7a-hydroxy-N-[(4-hydroxyphenyl)methyl]-3a-[(E)-2-methyl-5-oxohex-3-en-3-yl]-2,2a,3,4,5,6,7,7b-octahydroindeno[1,2-b]azete-5-carboxamide
PubChem CID123635949
Molecular FormulaC30H41N3O5
Molecular Weight523.67 g/mol
Exact Mass523.30
IUPAC NameN-carbamoyl-1-(cyclopropylmethyl)-7a-hydroxy-N-[(4-hydroxyphenyl)methyl]-3a-[(E)-2-methyl-5-oxohex-3-en-3-yl]-2,2a,3,4,5,6,7,7b-octahydroindeno[1,2-b]azete-5-carboxamide
SMILESCC(=O)/C=C(\C(C)C)C12CC(C(=O)N(Cc3ccc(O)cc3)C(N)=O)CCC1(O)C1C(CN1CC1CC1)C2
InChIInChI=1S/C30H41N3O5/c1-18(2)25(12-19(3)34)29-13-22(27(36)33(28(31)37)16-21-6-8-24(35)9-7-21)10-11-30(29,38)26-23(14-29)17-32(26)15-20-4-5-20/h6-9,12,18,20,22-23,26,35,38H,4-5,10-11,13-17H2,1-3H3,(H2,31,37)/b25-12+
InChIKeyXVLWLWBXBBERGT-BRJLIKDPSA-N
XLogP3.60
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-carbamoyl-1-(cyclopropylmethyl)-7a-hydroxy-N-[(4-hydroxyphenyl)methyl]-3a-[(E)-2-methyl-5-oxohex-3-en-3-yl]-2,2a,3,4,5,6,7,7b-octahydroindeno[1,2-b]azete-5-carboxamide with MolForge

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Related Compounds

12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
CID 123750997
N-(cyclopropylmethyl)-N-[(4-hydroxyphenyl)methyl]-4-methylmorpholine-2-carboxamide
CID 75384529
(2S)-1-[(1R,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide
CID 163415998
N-(cyclopropylmethyl)-N-[(4-hydroxyphenyl)methyl]-2-(1,2-oxazol-3-yl)acetamide
CID 75384527
4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol
CID 95435667
1-(4-aminocyclohexyl)-2-(4-hydroxyphenyl)ethanone
CID 116557390
3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea
CID 75388697
N-(furan-2-ylmethyl)-N-[(4-hydroxyphenyl)methyl]-4-methylmorpholine-2-carboxamide
CID 71857943
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 63255198
2-cyclohexyl-N-(cyclopropylmethyl)-2-hydroxy-N-[(4-hydroxyphenyl)methyl]acetamide
CID 136534363
2-[cyclopentyl-[(4-hydroxyphenyl)methyl]amino]acetamide
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CID 79506391

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-1-(cyclopropylmethyl)-7a-hydroxy-N-[(4-hydroxyphenyl)methyl]-3a-[(E)-2-methyl-5-oxohex-3-en-3-yl]-2,2a,3,4,5,6,7,7b-octahydroindeno[1,2-b]azete-5-carboxamide?
The IUPAC name of N-carbamoyl-1-(cyclopropylmethyl)-7a-hydroxy-N-[(4-hydroxyphenyl)methyl]-3a-[(E)-2-methyl-5-oxohex-3-en-3-yl]-2,2a,3,4,5,6,7,7b-octahydroindeno[1,2-b]azete-5-carboxamide (CID 123635949) is N-carbamoyl-1-(cyclopropylmethyl)-7a-hydroxy-N-[(4-hydroxyphenyl)methyl]-3a-[(E)-2-methyl-5-oxohex-3-en-3-yl]-2,2a,3,4,5,6,7,7b-octahydroindeno[1,2-b]azete-5-carboxamide.
What is the SMILES notation for N-carbamoyl-1-(cyclopropylmethyl)-7a-hydroxy-N-[(4-hydroxyphenyl)methyl]-3a-[(E)-2-methyl-5-oxohex-3-en-3-yl]-2,2a,3,4,5,6,7,7b-octahydroindeno[1,2-b]azete-5-carboxamide?
The canonical SMILES for N-carbamoyl-1-(cyclopropylmethyl)-7a-hydroxy-N-[(4-hydroxyphenyl)methyl]-3a-[(E)-2-methyl-5-oxohex-3-en-3-yl]-2,2a,3,4,5,6,7,7b-octahydroindeno[1,2-b]azete-5-carboxamide is CC(=O)/C=C(\C(C)C)C12CC(C(=O)N(Cc3ccc(O)cc3)C(N)=O)CCC1(O)C1C(CN1CC1CC1)C2.
What is the InChIKey of N-carbamoyl-1-(cyclopropylmethyl)-7a-hydroxy-N-[(4-hydroxyphenyl)methyl]-3a-[(E)-2-methyl-5-oxohex-3-en-3-yl]-2,2a,3,4,5,6,7,7b-octahydroindeno[1,2-b]azete-5-carboxamide?
The InChIKey is XVLWLWBXBBERGT-BRJLIKDPSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-18(2)25(12-19(3)34)29-13-22(27(36)33(28(31)37)16-21-6-8-24(35)9-7-21)10-11-30(29,38)26-23(14-29)17-32(26)15-20-4-5-20/h6-9,12,18,20,22-23,26,35,38H,4-5,10-11,13-17H2,1-3H3,(H2,31,37)/b25-12+.
What are the key properties of N-carbamoyl-1-(cyclopropylmethyl)-7a-hydroxy-N-[(4-hydroxyphenyl)methyl]-3a-[(E)-2-methyl-5-oxohex-3-en-3-yl]-2,2a,3,4,5,6,7,7b-octahydroindeno[1,2-b]azete-5-carboxamide?
N-carbamoyl-1-(cyclopropylmethyl)-7a-hydroxy-N-[(4-hydroxyphenyl)methyl]-3a-[(E)-2-methyl-5-oxohex-3-en-3-yl]-2,2a,3,4,5,6,7,7b-octahydroindeno[1,2-b]azete-5-carboxamide has a molecular weight of 523.67 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-1-(cyclopropylmethyl)-7a-hydroxy-N-[(4-hydroxyphenyl)methyl]-3a-[(E)-2-methyl-5-oxohex-3-en-3-yl]-2,2a,3,4,5,6,7,7b-octahydroindeno[1,2-b]azete-5-carboxamide is sourced from PubChem (CID 123635949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).