(2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one

C21H25NO — CID 163040845

IUPAC(2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one
SMILESC[C@@H]1N=C[C@@]23CCC4=C(C=CC5=CC(=O)CC[C@]54C)[C@H]2CC[C@@H]13
InChIInChI=1S/C21H25NO/c1-13-17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-22-13/h3-4,11-13,17,19H,5-10H2,1-2H3/t13-,17-,19+,20+,21+/m0/s1
InChIKeyNGTKNHSCWXSHGF-RHEATDNASA-N
MW307.44 g/mol
LogP4.43
Rot. Bonds

About (2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one

(2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one (PubChem CID 163040845) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is (2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one.

Molecular Properties

Compound Name(2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one
PubChem CID163040845
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name(2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one
SMILESC[C@@H]1N=C[C@@]23CCC4=C(C=CC5=CC(=O)CC[C@]54C)[C@H]2CC[C@@H]13
InChIInChI=1S/C21H25NO/c1-13-17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-22-13/h3-4,11-13,17,19H,5-10H2,1-2H3/t13-,17-,19+,20+,21+/m0/s1
InChIKeyNGTKNHSCWXSHGF-RHEATDNASA-N
XLogP4.43
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one with MolForge

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Related Compounds

(10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 163023067
(1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one
CID 162933434
(9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 54385918
3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one
CID 123303794
(9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 90674705
10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779723
4,4-dicyclopropylcyclohex-2-en-1-one
CID 130029054
(4aR)-4a-methyl-3,4,5,6-tetrahydronaphthalen-2-one
CID 14143533
(9S,10S,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162924311
(9R,10R,13R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 123854550
[(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
CID 22800109
(10S,13S)-10,13-dimethyl-1,2,12,17-tetrahydrocyclopenta[a]phenanthrene-3,11,16-trione
CID 71765832

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one?
The IUPAC name of (2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one (CID 163040845) is (2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one.
What is the SMILES notation for (2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one?
The canonical SMILES for (2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one is C[C@@H]1N=C[C@@]23CCC4=C(C=CC5=CC(=O)CC[C@]54C)[C@H]2CC[C@@H]13.
What is the InChIKey of (2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one?
The InChIKey is NGTKNHSCWXSHGF-RHEATDNASA-N. The full InChI is InChI=1S/C21H25NO/c1-13-17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-22-13/h3-4,11-13,17,19H,5-10H2,1-2H3/t13-,17-,19+,20+,21+/m0/s1.
What are the key properties of (2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one?
(2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one has a molecular weight of 307.44 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one is sourced from PubChem (CID 163040845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).