(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

C19H22N2O2 — CID 11638161

IUPAC(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
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c2[nH][nH]c1=O
InChIInChI=1S/C19H22N2O2/c1-19-7-6-13-12-5-3-11(22)8-10(12)2-4-14(13)16(19)9-15-17(19)20-21-18(15)23/h3,5,8,13-14,16,22H,2,4,6-7,9H2,1H3,(H2,20,21,23)/t13-,14-,16+,19+/m1/s1
InChIKeyBDLGBSUNCGTHHY-ZLHSVIROSA-N
MW310.40 g/mol
LogP2.98
Rot. Bonds

About (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

(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 (PubChem CID 11638161) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11638161
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(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
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c2[nH][nH]c1=O
InChIInChI=1S/C19H22N2O2/c1-19-7-6-13-12-5-3-11(22)8-10(12)2-4-14(13)16(19)9-15-17(19)20-21-18(15)23/h3,5,8,13-14,16,22H,2,4,6-7,9H2,1H3,(H2,20,21,23)/t13-,14-,16+,19+/m1/s1
InChIKeyBDLGBSUNCGTHHY-ZLHSVIROSA-N
XLogP2.98
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
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,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 22967916
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
(8S)-15-hydroxy-8-methyltetracyclo[9.8.0.02,8.012,17]nonadeca-12(17),13,15-trien-7-one
CID 58592182
(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
3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 72983285
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-one
CID 22294729
(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
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
disodium;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;sulfate
CID 67173309
(13S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 54077296

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c2[nH][nH]c1=O.
What is the InChIKey of (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?
The InChIKey is BDLGBSUNCGTHHY-ZLHSVIROSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-19-7-6-13-12-5-3-11(22)8-10(12)2-4-14(13)16(19)9-15-17(19)20-21-18(15)23/h3,5,8,13-14,16,22H,2,4,6-7,9H2,1H3,(H2,20,21,23)/t13-,14-,16+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 310.40 g/mol, XLogP of 2.98, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11638161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).