1,5-dimethyl-6-(6-methylheptan-2-yl)-14-phenyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one

C33H46N2O — CID 635532

IUPAC1,5-dimethyl-6-(6-methylheptan-2-yl)-14-phenyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one
SMILESCC(C)CCCC(C)C1CCC2C3Cc4nn(-c5ccccc5)c5c4C(C)(CCC5=O)C3CCC12C
InChIInChI=1S/C33H46N2O/c1-21(2)10-9-11-22(3)25-14-15-26-24-20-28-30-31(35(34-28)23-12-7-6-8-13-23)29(36)17-19-33(30,5)27(24)16-18-32(25,26)4/h6-8,12-13,21-22,24-27H,9-11,14-20H2,1-5H3
InChIKeyLRSIVUHQVGMTFB-UHFFFAOYSA-N
MW486.74 g/mol
LogP8.18
Rot. Bonds6

About 1,5-dimethyl-6-(6-methylheptan-2-yl)-14-phenyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one

1,5-dimethyl-6-(6-methylheptan-2-yl)-14-phenyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one (PubChem CID 635532) has the molecular formula C33H46N2O and a molecular weight of 486.74 g/mol. Its IUPAC name is 1,5-dimethyl-6-(6-methylheptan-2-yl)-14-phenyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one.

Molecular Properties

Compound Name1,5-dimethyl-6-(6-methylheptan-2-yl)-14-phenyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one
PubChem CID635532
Molecular FormulaC33H46N2O
Molecular Weight486.74 g/mol
Exact Mass486.36
IUPAC Name1,5-dimethyl-6-(6-methylheptan-2-yl)-14-phenyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one
SMILESCC(C)CCCC(C)C1CCC2C3Cc4nn(-c5ccccc5)c5c4C(C)(CCC5=O)C3CCC12C
InChIInChI=1S/C33H46N2O/c1-21(2)10-9-11-22(3)25-14-15-26-24-20-28-30-31(35(34-28)23-12-7-6-8-13-23)29(36)17-19-33(30,5)27(24)16-18-32(25,26)4/h6-8,12-13,21-22,24-27H,9-11,14-20H2,1-5H3
InChIKeyLRSIVUHQVGMTFB-UHFFFAOYSA-N
XLogP8.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 90435765
(1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 92954774
9a,11a-dimethyl-1-(6-methylheptan-2-yl)-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 3535786
(8S,9S,10R,13R,14S,17R)-4-benzyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54334069
(1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one
CID 127035149
(8R,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 129439390
(8S,9S,10R,13R,14S,17R)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 87257911
(3S,8S,9S,10R,13R,14S,17R)-3-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 22296559
(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 125030403
(8R,9R,10R,13S,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125032210
(8S,9S,10R,13R,14S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50990752
(5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 45044348

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-6-(6-methylheptan-2-yl)-14-phenyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one?
The IUPAC name of 1,5-dimethyl-6-(6-methylheptan-2-yl)-14-phenyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one (CID 635532) is 1,5-dimethyl-6-(6-methylheptan-2-yl)-14-phenyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one.
What is the SMILES notation for 1,5-dimethyl-6-(6-methylheptan-2-yl)-14-phenyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one?
The canonical SMILES for 1,5-dimethyl-6-(6-methylheptan-2-yl)-14-phenyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one is CC(C)CCCC(C)C1CCC2C3Cc4nn(-c5ccccc5)c5c4C(C)(CCC5=O)C3CCC12C.
What is the InChIKey of 1,5-dimethyl-6-(6-methylheptan-2-yl)-14-phenyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one?
The InChIKey is LRSIVUHQVGMTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O/c1-21(2)10-9-11-22(3)25-14-15-26-24-20-28-30-31(35(34-28)23-12-7-6-8-13-23)29(36)17-19-33(30,5)27(24)16-18-32(25,26)4/h6-8,12-13,21-22,24-27H,9-11,14-20H2,1-5H3.
What are the key properties of 1,5-dimethyl-6-(6-methylheptan-2-yl)-14-phenyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one?
1,5-dimethyl-6-(6-methylheptan-2-yl)-14-phenyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one has a molecular weight of 486.74 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-6-(6-methylheptan-2-yl)-14-phenyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one is sourced from PubChem (CID 635532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).