(1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one

C35H52N2O — CID 102490450

IUPAC(1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC5=C(C[C@]4(C)[C@H]3CC[C@]12C)C(c1ccccc1)NC(=O)N5
InChIInChI=1S/C35H52N2O/c1-22(2)10-9-11-23(3)28-16-17-29-26-15-14-25-20-31-27(21-35(25,5)30(26)18-19-34(28,29)4)32(37-33(38)36-31)24-12-7-6-8-13-24/h6-8,12-13,22-23,25-26,28-30,32H,9-11,14-21H2,1-5H3,(H2,36,37,38)/t23-,25?,26+,28-,29+,30+,32?,34-,35+/m1/s1
InChIKeyIDCUMFIQETTWSI-QSSCYSKPSA-N
MW516.81 g/mol
LogP9.03
Rot. Bonds6

About (1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one

(1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one (PubChem CID 102490450) has the molecular formula C35H52N2O and a molecular weight of 516.81 g/mol. Its IUPAC name is (1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one.

Molecular Properties

Compound Name(1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one
PubChem CID102490450
Molecular FormulaC35H52N2O
Molecular Weight516.81 g/mol
Exact Mass516.41
IUPAC Name(1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC5=C(C[C@]4(C)[C@H]3CC[C@]12C)C(c1ccccc1)NC(=O)N5
InChIInChI=1S/C35H52N2O/c1-22(2)10-9-11-23(3)28-16-17-29-26-15-14-25-20-31-27(21-35(25,5)30(26)18-19-34(28,29)4)32(37-33(38)36-31)24-12-7-6-8-13-24/h6-8,12-13,22-23,25-26,28-30,32H,9-11,14-21H2,1-5H3,(H2,36,37,38)/t23-,25?,26+,28-,29+,30+,32?,34-,35+/m1/s1
InChIKeyIDCUMFIQETTWSI-QSSCYSKPSA-N
XLogP9.03
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one with MolForge

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Related Compounds

(2E,10S,13R,17R)-2-benzylidene-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 134836667
(2Z,5S,8R,9S,10S,13R,14S,17R)-2-[hydroxy(phenyl)methylidene]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99566091
(1R,2S,8S,11S,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane-4,6-dione
CID 98520062
(9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 135022242
(5S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 16758054
1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene
CID 635514
1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene
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(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2-carbonitrile
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14,18-dimethyl-19-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaen-10-amine
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(2Z,5S,8R,9R,10S,13S,14R,17S)-2-(furan-2-ylmethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
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(2R,5S,8R,9S,10S,13R,14S,17R)-2-hydroxy-2,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10409691
(8R,9S,10S,13R,14S,17R)-2,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22212696

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one?
The IUPAC name of (1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one (CID 102490450) is (1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one.
What is the SMILES notation for (1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one?
The canonical SMILES for (1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC5=C(C[C@]4(C)[C@H]3CC[C@]12C)C(c1ccccc1)NC(=O)N5.
What is the InChIKey of (1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one?
The InChIKey is IDCUMFIQETTWSI-QSSCYSKPSA-N. The full InChI is InChI=1S/C35H52N2O/c1-22(2)10-9-11-23(3)28-16-17-29-26-15-14-25-20-31-27(21-35(25,5)30(26)18-19-34(28,29)4)32(37-33(38)36-31)24-12-7-6-8-13-24/h6-8,12-13,22-23,25-26,28-30,32H,9-11,14-21H2,1-5H3,(H2,36,37,38)/t23-,25?,26+,28-,29+,30+,32?,34-,35+/m1/s1.
What are the key properties of (1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one?
(1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one has a molecular weight of 516.81 g/mol, XLogP of 9.03, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one is sourced from PubChem (CID 102490450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).