(17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]carbamate

C23H33N3O2 — CID 168917871

IUPAC(17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]carbamate
SMILES[H]/N=C1\CCC2C3CCc4cc(OC(=O)NCCN(C)C)ccc4C3CCC12C
InChIInChI=1S/C23H33N3O2/c1-23-11-10-18-17-7-5-16(28-22(27)25-12-13-26(2)3)14-15(17)4-6-19(18)20(23)8-9-21(23)24/h5,7,14,18-20,24H,4,6,8-13H2,1-3H3,(H,25,27)/b24-21+
InChIKeyRIVZKBZQJMEPII-DARPEHSRSA-N
MW383.54 g/mol
LogP4.21
Rot. Bonds4

About (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]carbamate

(17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 168917871) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

Compound Name(17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]carbamate
PubChem CID168917871
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name(17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]carbamate
SMILES[H]/N=C1\CCC2C3CCc4cc(OC(=O)NCCN(C)C)ccc4C3CCC12C
InChIInChI=1S/C23H33N3O2/c1-23-11-10-18-17-7-5-16(28-22(27)25-12-13-26(2)3)14-15(17)4-6-19(18)20(23)8-9-21(23)24/h5,7,14,18-20,24H,4,6,8-13H2,1-3H3,(H,25,27)/b24-21+
InChIKeyRIVZKBZQJMEPII-DARPEHSRSA-N
XLogP4.21
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate
CID 168917989
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 156742669
CID 168917713
CID 168917713
[(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 54610799
(8S,9R,13S,14R)-3-[6-(dimethylamino)hexoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 99934933
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123994334
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 6710682
6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid
CID 178072249
ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate
CID 11279675
(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 635289
N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 57227559

Frequently Asked Questions

What is the IUPAC name of (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]carbamate?
The IUPAC name of (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]carbamate (CID 168917871) is (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]carbamate.
What is the SMILES notation for (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]carbamate?
The canonical SMILES for (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]carbamate is [H]/N=C1\CCC2C3CCc4cc(OC(=O)NCCN(C)C)ccc4C3CCC12C.
What is the InChIKey of (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]carbamate?
The InChIKey is RIVZKBZQJMEPII-DARPEHSRSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-23-11-10-18-17-7-5-16(28-22(27)25-12-13-26(2)3)14-15(17)4-6-19(18)20(23)8-9-21(23)24/h5,7,14,18-20,24H,4,6,8-13H2,1-3H3,(H,25,27)/b24-21+.
What are the key properties of (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]carbamate?
(17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 383.54 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 168917871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).