(1R,2S,10S,11S,15S)-2,15-dimethyl-6-azapentacyclo[8.7.0.02,7.04,14.011,15]heptadec-3-en-5-one;2-(4-methoxyphenyl)acetamide

C27H36N2O3 — CID 67481088

IUPAC(1R,2S,10S,11S,15S)-2,15-dimethyl-6-azapentacyclo[8.7.0.02,7.04,14.011,15]heptadec-3-en-5-one;2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(N)=O)cc1.C[C@]12C=C3C(=O)NC1CC[C@@H]1[C@H]2CC[C@]2(C)C3CC[C@@H]12
InChIInChI=1S/C18H25NO.C9H11NO2/c1-17-8-7-14-10-3-6-15-18(14,2)9-11(16(20)19-15)13(17)5-4-12(10)17;1-12-8-4-2-7(3-5-8)6-9(10)11/h9-10,12-15H,3-8H2,1-2H3,(H,19,20);2-5H,6H2,1H3,(H2,10,11)/t10-,12-,13?,14+,15?,17-,18+;/m0./s1
InChIKeyAPMMXUHBGGUFLA-XPFXCMBWSA-N
MW436.60 g/mol
LogP4.01
Rot. Bonds3

About (1R,2S,10S,11S,15S)-2,15-dimethyl-6-azapentacyclo[8.7.0.02,7.04,14.011,15]heptadec-3-en-5-one;2-(4-methoxyphenyl)acetamide

(1R,2S,10S,11S,15S)-2,15-dimethyl-6-azapentacyclo[8.7.0.02,7.04,14.011,15]heptadec-3-en-5-one;2-(4-methoxyphenyl)acetamide (PubChem CID 67481088) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is (1R,2S,10S,11S,15S)-2,15-dimethyl-6-azapentacyclo[8.7.0.02,7.04,14.011,15]heptadec-3-en-5-one;2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name(1R,2S,10S,11S,15S)-2,15-dimethyl-6-azapentacyclo[8.7.0.02,7.04,14.011,15]heptadec-3-en-5-one;2-(4-methoxyphenyl)acetamide
PubChem CID67481088
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name(1R,2S,10S,11S,15S)-2,15-dimethyl-6-azapentacyclo[8.7.0.02,7.04,14.011,15]heptadec-3-en-5-one;2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(N)=O)cc1.C[C@]12C=C3C(=O)NC1CC[C@@H]1[C@H]2CC[C@]2(C)C3CC[C@@H]12
InChIInChI=1S/C18H25NO.C9H11NO2/c1-17-8-7-14-10-3-6-15-18(14,2)9-11(16(20)19-15)13(17)5-4-12(10)17;1-12-8-4-2-7(3-5-8)6-9(10)11/h9-10,12-15H,3-8H2,1-2H3,(H,19,20);2-5H,6H2,1H3,(H2,10,11)/t10-,12-,13?,14+,15?,17-,18+;/m0./s1
InChIKeyAPMMXUHBGGUFLA-XPFXCMBWSA-N
XLogP4.01
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,10S,11S,15S)-2,15-dimethyl-6-azapentacyclo[8.7.0.02,7.04,14.011,15]heptadec-3-en-5-one;2-(4-methoxyphenyl)acetamide 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

(3aS,3bS,9aR,9bR,11aS)-N-[2-(4-methoxyphenyl)-1-phenylethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67750495
(3aS,3bS,9aS,9bR,11aS)-N-[bis(4-methoxyphenyl)methyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 57201034
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[4-(hydroxymethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 15887564
(1S,3aS,5aR,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 71161580
methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 11002070
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-[4-(methylaminomethyl)benzoyl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 57023451
2-[4-[[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]phenyl]acetic acid
CID 70182701
(3aS,3bS,9aR,9bR,11aS)-1-(2-fluorophenyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 70255732
ethane;methane;methyl 9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 143046977
(3aS,3bS,9aR,9bR,11aS)-1-[2-(hydroxymethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 57053739
2-[(3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]acetamide
CID 90885424
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 66800691

Frequently Asked Questions

What is the IUPAC name of (1R,2S,10S,11S,15S)-2,15-dimethyl-6-azapentacyclo[8.7.0.02,7.04,14.011,15]heptadec-3-en-5-one;2-(4-methoxyphenyl)acetamide?
The IUPAC name of (1R,2S,10S,11S,15S)-2,15-dimethyl-6-azapentacyclo[8.7.0.02,7.04,14.011,15]heptadec-3-en-5-one;2-(4-methoxyphenyl)acetamide (CID 67481088) is (1R,2S,10S,11S,15S)-2,15-dimethyl-6-azapentacyclo[8.7.0.02,7.04,14.011,15]heptadec-3-en-5-one;2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for (1R,2S,10S,11S,15S)-2,15-dimethyl-6-azapentacyclo[8.7.0.02,7.04,14.011,15]heptadec-3-en-5-one;2-(4-methoxyphenyl)acetamide?
The canonical SMILES for (1R,2S,10S,11S,15S)-2,15-dimethyl-6-azapentacyclo[8.7.0.02,7.04,14.011,15]heptadec-3-en-5-one;2-(4-methoxyphenyl)acetamide is COc1ccc(CC(N)=O)cc1.C[C@]12C=C3C(=O)NC1CC[C@@H]1[C@H]2CC[C@]2(C)C3CC[C@@H]12.
What is the InChIKey of (1R,2S,10S,11S,15S)-2,15-dimethyl-6-azapentacyclo[8.7.0.02,7.04,14.011,15]heptadec-3-en-5-one;2-(4-methoxyphenyl)acetamide?
The InChIKey is APMMXUHBGGUFLA-XPFXCMBWSA-N. The full InChI is InChI=1S/C18H25NO.C9H11NO2/c1-17-8-7-14-10-3-6-15-18(14,2)9-11(16(20)19-15)13(17)5-4-12(10)17;1-12-8-4-2-7(3-5-8)6-9(10)11/h9-10,12-15H,3-8H2,1-2H3,(H,19,20);2-5H,6H2,1H3,(H2,10,11)/t10-,12-,13?,14+,15?,17-,18+;/m0./s1.
What are the key properties of (1R,2S,10S,11S,15S)-2,15-dimethyl-6-azapentacyclo[8.7.0.02,7.04,14.011,15]heptadec-3-en-5-one;2-(4-methoxyphenyl)acetamide?
(1R,2S,10S,11S,15S)-2,15-dimethyl-6-azapentacyclo[8.7.0.02,7.04,14.011,15]heptadec-3-en-5-one;2-(4-methoxyphenyl)acetamide has a molecular weight of 436.60 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,10S,11S,15S)-2,15-dimethyl-6-azapentacyclo[8.7.0.02,7.04,14.011,15]heptadec-3-en-5-one;2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 67481088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).