(9S)-7-(2-methoxyethyl)-9,16-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene;molecular hydrogen

C23H32N2O — CID 142945083

IUPAC(9S)-7-(2-methoxyethyl)-9,16-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene;molecular hydrogen
SMILESCOCCn1ncc2c1[C@@]1(C)CCC3c4ccc(C)cc4CCC3C1C2.[H][H]
InChIInChI=1S/C23H30N2O.H2/c1-15-4-6-18-16(12-15)5-7-20-19(18)8-9-23(2)21(20)13-17-14-24-25(22(17)23)10-11-26-3;/h4,6,12,14,19-21H,5,7-11,13H2,1-3H3;1H/t19?,20?,21?,23-;/m0./s1
InChIKeyXKKFCRXJMWVPHJ-WOOFAIMYSA-N
MW352.52 g/mol
LogP4.65
Rot. Bonds3

About (9S)-7-(2-methoxyethyl)-9,16-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene;molecular hydrogen

(9S)-7-(2-methoxyethyl)-9,16-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene;molecular hydrogen (PubChem CID 142945083) has the molecular formula C23H32N2O and a molecular weight of 352.52 g/mol. Its IUPAC name is (9S)-7-(2-methoxyethyl)-9,16-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene;molecular hydrogen.

Molecular Properties

Compound Name(9S)-7-(2-methoxyethyl)-9,16-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene;molecular hydrogen
PubChem CID142945083
Molecular FormulaC23H32N2O
Molecular Weight352.52 g/mol
Exact Mass352.25
IUPAC Name(9S)-7-(2-methoxyethyl)-9,16-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene;molecular hydrogen
SMILESCOCCn1ncc2c1[C@@]1(C)CCC3c4ccc(C)cc4CCC3C1C2.[H][H]
InChIInChI=1S/C23H30N2O.H2/c1-15-4-6-18-16(12-15)5-7-20-19(18)8-9-23(2)21(20)13-17-14-24-25(22(17)23)10-11-26-3;/h4,6,12,14,19-21H,5,7-11,13H2,1-3H3;1H/t19?,20?,21?,23-;/m0./s1
InChIKeyXKKFCRXJMWVPHJ-WOOFAIMYSA-N
XLogP4.65
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9S)-7-(2-methoxyethyl)-9,16-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene;molecular hydrogen with MolForge

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Related Compounds

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CID 142945041
N-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 91527693
(8R,9S,13S,14S)-3-(methoxymethylsulfanyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54414802
(8R,9S,13S,14S)-3-(dideuteriomethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166444892
(8R,9R,13S,14S,17Z)-17-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 7122066
1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene
CID 142839005
(13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol
CID 161024241
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl](211At)astatine-211
CID 166025844
(8R,9S,13S,14S)-3-(4-chlorobutoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166607307
(8S,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 51853418
methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate
CID 159446750
(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 29057021

Frequently Asked Questions

What is the IUPAC name of (9S)-7-(2-methoxyethyl)-9,16-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene;molecular hydrogen?
The IUPAC name of (9S)-7-(2-methoxyethyl)-9,16-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene;molecular hydrogen (CID 142945083) is (9S)-7-(2-methoxyethyl)-9,16-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene;molecular hydrogen.
What is the SMILES notation for (9S)-7-(2-methoxyethyl)-9,16-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene;molecular hydrogen?
The canonical SMILES for (9S)-7-(2-methoxyethyl)-9,16-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene;molecular hydrogen is COCCn1ncc2c1[C@@]1(C)CCC3c4ccc(C)cc4CCC3C1C2.[H][H].
What is the InChIKey of (9S)-7-(2-methoxyethyl)-9,16-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene;molecular hydrogen?
The InChIKey is XKKFCRXJMWVPHJ-WOOFAIMYSA-N. The full InChI is InChI=1S/C23H30N2O.H2/c1-15-4-6-18-16(12-15)5-7-20-19(18)8-9-23(2)21(20)13-17-14-24-25(22(17)23)10-11-26-3;/h4,6,12,14,19-21H,5,7-11,13H2,1-3H3;1H/t19?,20?,21?,23-;/m0./s1.
What are the key properties of (9S)-7-(2-methoxyethyl)-9,16-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene;molecular hydrogen?
(9S)-7-(2-methoxyethyl)-9,16-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene;molecular hydrogen has a molecular weight of 352.52 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-7-(2-methoxyethyl)-9,16-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene;molecular hydrogen is sourced from PubChem (CID 142945083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).