3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

C25H40N2O2 — CID 123655007

IUPAC3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC12CCC3C(CCC4=C/C(=N/CCCCOCCN)CCC43C)C1CCC2=O
InChIInChI=1S/C25H40N2O2/c1-24-11-9-19(27-14-3-4-15-29-16-13-26)17-18(24)5-6-20-21-7-8-23(28)25(21,2)12-10-22(20)24/h17,20-22H,3-16,26H2,1-2H3/b27-19+
InChIKeyNTDRKMZVPPOMNA-ZXVVBBHZSA-N
MW400.61 g/mol
LogP4.71
Rot. Bonds7

About 3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 123655007) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID123655007
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC12CCC3C(CCC4=C/C(=N/CCCCOCCN)CCC43C)C1CCC2=O
InChIInChI=1S/C25H40N2O2/c1-24-11-9-19(27-14-3-4-15-29-16-13-26)17-18(24)5-6-20-21-7-8-23(28)25(21,2)12-10-22(20)24/h17,20-22H,3-16,26H2,1-2H3/b27-19+
InChIKeyNTDRKMZVPPOMNA-ZXVVBBHZSA-N
XLogP4.71
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E,10R,13S)-3-(1-amino-2-methylpropan-2-yl)oxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898359
(3E,10R,13S)-3-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898410
(3Z,10R,13S)-3-[4-[4-(aminomethyl)triazol-1-yl]butoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88916352
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
1,6-diisocyanatohexane;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174797703
sodium 2-[[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 172854426
(10S,13S)-10,13-dimethyl-3-piperidin-4-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898241
(10R,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123865195
(10R,13S)-10,13-dimethyl-3-[2-(2-methyl-1,3-oxazol-5-yl)ethoxyimino]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123152212
(3Z,10R,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 51030214
(10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898291

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of 3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 123655007) is 3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for 3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is CC12CCC3C(CCC4=C/C(=N/CCCCOCCN)CCC43C)C1CCC2=O.
What is the InChIKey of 3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is NTDRKMZVPPOMNA-ZXVVBBHZSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-24-11-9-19(27-14-3-4-15-29-16-13-26)17-18(24)5-6-20-21-7-8-23(28)25(21,2)12-10-22(20)24/h17,20-22H,3-16,26H2,1-2H3/b27-19+.
What are the key properties of 3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 400.61 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123655007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).