(1S,2S,10S,13S)-5-(4-chlorophenyl)-17-methoxy-10-methyl-7-phenyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene

C33H31ClN2O — CID 102359507

IUPAC(1S,2S,10S,13S)-5-(4-chlorophenyl)-17-methoxy-10-methyl-7-phenyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene
SMILESCOc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)c3nc(-c4ccccc4)nc(-c4ccc(Cl)cc4)c3C[C@@H]12
InChIInChI=1S/C33H31ClN2O/c1-33-17-16-26-25-15-13-24(37-2)18-22(25)10-14-27(26)29(33)19-28-30(20-8-11-23(34)12-9-20)35-32(36-31(28)33)21-6-4-3-5-7-21/h3-9,11-13,15,18,26-27,29H,10,14,16-17,19H2,1-2H3/t26-,27+,29+,33+/m1/s1
InChIKeyDJYYCSORNKMAFH-SMLUZFRRSA-N
MW507.08 g/mol
LogP8.04
Rot. Bonds3

About (1S,2S,10S,13S)-5-(4-chlorophenyl)-17-methoxy-10-methyl-7-phenyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene

(1S,2S,10S,13S)-5-(4-chlorophenyl)-17-methoxy-10-methyl-7-phenyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene (PubChem CID 102359507) has the molecular formula C33H31ClN2O and a molecular weight of 507.08 g/mol. Its IUPAC name is (1S,2S,10S,13S)-5-(4-chlorophenyl)-17-methoxy-10-methyl-7-phenyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene.

Molecular Properties

Compound Name(1S,2S,10S,13S)-5-(4-chlorophenyl)-17-methoxy-10-methyl-7-phenyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene
PubChem CID102359507
Molecular FormulaC33H31ClN2O
Molecular Weight507.08 g/mol
Exact Mass506.21
IUPAC Name(1S,2S,10S,13S)-5-(4-chlorophenyl)-17-methoxy-10-methyl-7-phenyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene
SMILESCOc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)c3nc(-c4ccccc4)nc(-c4ccc(Cl)cc4)c3C[C@@H]12
InChIInChI=1S/C33H31ClN2O/c1-33-17-16-26-25-15-13-24(37-2)18-22(25)10-14-27(26)29(33)19-28-30(20-8-11-23(34)12-9-20)35-32(36-31(28)33)21-6-4-3-5-7-21/h3-9,11-13,15,18,26-27,29H,10,14,16-17,19H2,1-2H3/t26-,27+,29+,33+/m1/s1
InChIKeyDJYYCSORNKMAFH-SMLUZFRRSA-N
XLogP8.04
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.08
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,10S,13S)-5-(4-chlorophenyl)-17-methoxy-10-methyl-7-phenyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene with MolForge

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Related Compounds

(8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 51853397
(1R,2S,10S,13S)-7-amino-17-methoxy-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene-6-carbonitrile
CID 132969732
(8R,9S,13S,14S,17S)-N-(4-chlorophenyl)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 67727065
(8S,9R,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methyl-5-phenylpyrazol-3-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 97182556
(13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 139263490
(13S)-17-ethylidene-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 91039196
(14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene
CID 101376131
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
(8R,9S,13R,14S,16E)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71524608
(8S,9S,13S,14S,16Z)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 98574317
(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 29057021
2-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-phenyl-1,3-oxazole
CID 163716224

Frequently Asked Questions

What is the IUPAC name of (1S,2S,10S,13S)-5-(4-chlorophenyl)-17-methoxy-10-methyl-7-phenyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene?
The IUPAC name of (1S,2S,10S,13S)-5-(4-chlorophenyl)-17-methoxy-10-methyl-7-phenyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene (CID 102359507) is (1S,2S,10S,13S)-5-(4-chlorophenyl)-17-methoxy-10-methyl-7-phenyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene.
What is the SMILES notation for (1S,2S,10S,13S)-5-(4-chlorophenyl)-17-methoxy-10-methyl-7-phenyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene?
The canonical SMILES for (1S,2S,10S,13S)-5-(4-chlorophenyl)-17-methoxy-10-methyl-7-phenyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene is COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)c3nc(-c4ccccc4)nc(-c4ccc(Cl)cc4)c3C[C@@H]12.
What is the InChIKey of (1S,2S,10S,13S)-5-(4-chlorophenyl)-17-methoxy-10-methyl-7-phenyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene?
The InChIKey is DJYYCSORNKMAFH-SMLUZFRRSA-N. The full InChI is InChI=1S/C33H31ClN2O/c1-33-17-16-26-25-15-13-24(37-2)18-22(25)10-14-27(26)29(33)19-28-30(20-8-11-23(34)12-9-20)35-32(36-31(28)33)21-6-4-3-5-7-21/h3-9,11-13,15,18,26-27,29H,10,14,16-17,19H2,1-2H3/t26-,27+,29+,33+/m1/s1.
What are the key properties of (1S,2S,10S,13S)-5-(4-chlorophenyl)-17-methoxy-10-methyl-7-phenyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene?
(1S,2S,10S,13S)-5-(4-chlorophenyl)-17-methoxy-10-methyl-7-phenyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene has a molecular weight of 507.08 g/mol, XLogP of 8.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10S,13S)-5-(4-chlorophenyl)-17-methoxy-10-methyl-7-phenyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaene is sourced from PubChem (CID 102359507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).