(1R,2S,9S,12S,13R,16S)-7,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol

C21H30N2O — CID 139076686

IUPAC(1R,2S,9S,12S,13R,16S)-7,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol
SMILESCn1ncc2c1[C@@]1(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C2
InChIInChI=1S/C21H30N2O/c1-20-8-6-15(24)11-14(20)4-5-16-17(20)7-9-21(2)18(16)10-13-12-22-23(3)19(13)21/h4,12,15-18,24H,5-11H2,1-3H3/t15-,16+,17-,18-,20-,21-/m0/s1
InChIKeyYDRQILXWHQRDMD-QWSDNZPMSA-N
MW326.48 g/mol
LogP3.76
Rot. Bonds

About (1R,2S,9S,12S,13R,16S)-7,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol

(1R,2S,9S,12S,13R,16S)-7,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol (PubChem CID 139076686) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is (1R,2S,9S,12S,13R,16S)-7,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol.

Molecular Properties

Compound Name(1R,2S,9S,12S,13R,16S)-7,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol
PubChem CID139076686
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name(1R,2S,9S,12S,13R,16S)-7,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol
SMILESCn1ncc2c1[C@@]1(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C2
InChIInChI=1S/C21H30N2O/c1-20-8-6-15(24)11-14(20)4-5-16-17(20)7-9-21(2)18(16)10-13-12-22-23(3)19(13)21/h4,12,15-18,24H,5-11H2,1-3H3/t15-,16+,17-,18-,20-,21-/m0/s1
InChIKeyYDRQILXWHQRDMD-QWSDNZPMSA-N
XLogP3.76
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,9S,12S,13R,16S)-7,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol with MolForge

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Related Compounds

9,13-Dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol
CID 4281433
(10R,13S)-10,13-Dimethyl-17-(1-methyl-1H-pyrazol-3-yl)-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44340586
(10R,13S)-10,13-Dimethyl-17-(2-methyl-2H-pyrazol-3-yl)-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44340925
3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrazole-4-carbonitrile
CID 134140480
(1S,2R,7S,10R,11S,14S,15S,23R)-15-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-10,14-dimethyl-20,21-diazahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,17,19-trien-7-ol
CID 155545560
(2s,4Ar,4bs,6as,10as,10br)-4a,6a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11-tetradecahydronaphtho[2',1':4,5]indeno[1,2-c]pyrazol-2-ol
CID 241338
Androstano(16,17)pyrazol-3-beta-ol
CID 241339
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 256247
10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 3875182
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99572377
(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99572380
(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99572383

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,12S,13R,16S)-7,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol?
The IUPAC name of (1R,2S,9S,12S,13R,16S)-7,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol (CID 139076686) is (1R,2S,9S,12S,13R,16S)-7,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol.
What is the SMILES notation for (1R,2S,9S,12S,13R,16S)-7,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol?
The canonical SMILES for (1R,2S,9S,12S,13R,16S)-7,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol is Cn1ncc2c1[C@@]1(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C2.
What is the InChIKey of (1R,2S,9S,12S,13R,16S)-7,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol?
The InChIKey is YDRQILXWHQRDMD-QWSDNZPMSA-N. The full InChI is InChI=1S/C21H30N2O/c1-20-8-6-15(24)11-14(20)4-5-16-17(20)7-9-21(2)18(16)10-13-12-22-23(3)19(13)21/h4,12,15-18,24H,5-11H2,1-3H3/t15-,16+,17-,18-,20-,21-/m0/s1.
What are the key properties of (1R,2S,9S,12S,13R,16S)-7,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol?
(1R,2S,9S,12S,13R,16S)-7,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol has a molecular weight of 326.48 g/mol, XLogP of 3.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S,12S,13R,16S)-7,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol is sourced from PubChem (CID 139076686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).