(1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one

C27H36N2O2 — CID 171346656

IUPAC(1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one
SMILESCOc1ccc([C@H]2NN=C3[C@@H]2C[C@H]2[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]32C)cc1
InChIInChI=1S/C27H36N2O2/c1-26-12-10-18(30)14-17(26)6-9-20-22(26)11-13-27(2)23(20)15-21-24(28-29-25(21)27)16-4-7-19(31-3)8-5-16/h4-5,7-8,17,20-24,28H,6,9-15H2,1-3H3/t17-,20+,21+,22-,23-,24+,26-,27-/m0/s1
InChIKeyJWFDNNSXXQOFFL-RDVZLZRSSA-N
MW420.60 g/mol
LogP5.53
Rot. Bonds2

About (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one

(1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one (PubChem CID 171346656) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one.

Molecular Properties

Compound Name(1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one
PubChem CID171346656
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name(1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one
SMILESCOc1ccc([C@H]2NN=C3[C@@H]2C[C@H]2[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]32C)cc1
InChIInChI=1S/C27H36N2O2/c1-26-12-10-18(30)14-17(26)6-9-20-22(26)11-13-27(2)23(20)15-21-24(28-29-25(21)27)16-4-7-19(31-3)8-5-16/h4-5,7-8,17,20-24,28H,6,9-15H2,1-3H3/t17-,20+,21+,22-,23-,24+,26-,27-/m0/s1
InChIKeyJWFDNNSXXQOFFL-RDVZLZRSSA-N
XLogP5.53
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one
CID 171350444
(2S,4R,5S,9S,13S,16E,18S)-16-ethylidene-5-(4-methoxyphenyl)-6,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene
CID 11517967
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125037002
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 6427757
(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67680374
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenyl acetate
CID 66990287

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one?
The IUPAC name of (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one (CID 171346656) is (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one.
What is the SMILES notation for (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one?
The canonical SMILES for (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one is COc1ccc([C@H]2NN=C3[C@@H]2C[C@H]2[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]32C)cc1.
What is the InChIKey of (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one?
The InChIKey is JWFDNNSXXQOFFL-RDVZLZRSSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-26-12-10-18(30)14-17(26)6-9-20-22(26)11-13-27(2)23(20)15-21-24(28-29-25(21)27)16-4-7-19(31-3)8-5-16/h4-5,7-8,17,20-24,28H,6,9-15H2,1-3H3/t17-,20+,21+,22-,23-,24+,26-,27-/m0/s1.
What are the key properties of (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one?
(1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one has a molecular weight of 420.60 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one is sourced from PubChem (CID 171346656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).