(1R,2S,9S,12S)-5-(hydroxymethyl)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-16-ol

C20H24N2O2 — CID 11638403

IUPAC(1R,2S,9S,12S)-5-(hydroxymethyl)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-16-ol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c2n[nH]c1CO
InChIInChI=1S/C20H24N2O2/c1-20-7-6-14-13-5-3-12(24)8-11(13)2-4-15(14)17(20)9-16-18(10-23)21-22-19(16)20/h3,5,8,14-15,17,23-24H,2,4,6-7,9-10H2,1H3,(H,21,22)/t14-,15-,17+,20+/m1/s1
InChIKeySNBPYSMEZNAVIZ-UOSKARGWSA-N
MW324.42 g/mol
LogP3.18
Rot. Bonds1

About (1R,2S,9S,12S)-5-(hydroxymethyl)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-16-ol

(1R,2S,9S,12S)-5-(hydroxymethyl)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-16-ol (PubChem CID 11638403) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1R,2S,9S,12S)-5-(hydroxymethyl)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-16-ol.

Molecular Properties

Compound Name(1R,2S,9S,12S)-5-(hydroxymethyl)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-16-ol
PubChem CID11638403
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(1R,2S,9S,12S)-5-(hydroxymethyl)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-16-ol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c2n[nH]c1CO
InChIInChI=1S/C20H24N2O2/c1-20-7-6-14-13-5-3-12(24)8-11(13)2-4-15(14)17(20)9-16-18(10-23)21-22-19(16)20/h3,5,8,14-15,17,23-24H,2,4,6-7,9-10H2,1H3,(H,21,22)/t14-,15-,17+,20+/m1/s1
InChIKeySNBPYSMEZNAVIZ-UOSKARGWSA-N
XLogP3.18
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,2S,9S,12S)-5-(hydroxymethyl)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-16-ol with MolForge

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Related Compounds

(1R,2S,9S,12S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),13(18),14,16-tetraen-5-one
CID 11638161
(13S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 54077296
16-hydroxy-9-methyl-N-propan-2-yl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene-5-carboxamide
CID 67349902
(17E)-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 66959776
actinium;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22950890
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(8S,9S,13S,14S)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11873009
(13S,17Z)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958317
(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 53325737
(12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one
CID 142234828
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(8R,9R,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893684

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,12S)-5-(hydroxymethyl)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-16-ol?
The IUPAC name of (1R,2S,9S,12S)-5-(hydroxymethyl)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-16-ol (CID 11638403) is (1R,2S,9S,12S)-5-(hydroxymethyl)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-16-ol.
What is the SMILES notation for (1R,2S,9S,12S)-5-(hydroxymethyl)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-16-ol?
The canonical SMILES for (1R,2S,9S,12S)-5-(hydroxymethyl)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-16-ol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c2n[nH]c1CO.
What is the InChIKey of (1R,2S,9S,12S)-5-(hydroxymethyl)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-16-ol?
The InChIKey is SNBPYSMEZNAVIZ-UOSKARGWSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-20-7-6-14-13-5-3-12(24)8-11(13)2-4-15(14)17(20)9-16-18(10-23)21-22-19(16)20/h3,5,8,14-15,17,23-24H,2,4,6-7,9-10H2,1H3,(H,21,22)/t14-,15-,17+,20+/m1/s1.
What are the key properties of (1R,2S,9S,12S)-5-(hydroxymethyl)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-16-ol?
(1R,2S,9S,12S)-5-(hydroxymethyl)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-16-ol has a molecular weight of 324.42 g/mol, XLogP of 3.18, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S,12S)-5-(hydroxymethyl)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-16-ol is sourced from PubChem (CID 11638403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).