2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone

C26H45N3O — CID 167106358

IUPAC2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC1CCC2C(CCC3C2CCC2(C)C(C(=O)CN(N)CCN)CC(C4CC4)C32)C1
InChIInChI=1S/C26H45N3O/c1-16-3-7-19-18(13-16)6-8-21-20(19)9-10-26(2)23(24(30)15-29(28)12-11-27)14-22(25(21)26)17-4-5-17/h16-23,25H,3-15,27-28H2,1-2H3
InChIKeySDSDUIWDUPYARB-UHFFFAOYSA-N
MW415.67 g/mol
LogP4.23
Rot. Bonds6

About 2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone

2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 167106358) has the molecular formula C26H45N3O and a molecular weight of 415.67 g/mol. Its IUPAC name is 2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

Compound Name2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID167106358
Molecular FormulaC26H45N3O
Molecular Weight415.67 g/mol
Exact Mass415.36
IUPAC Name2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC1CCC2C(CCC3C2CCC2(C)C(C(=O)CN(N)CCN)CC(C4CC4)C32)C1
InChIInChI=1S/C26H45N3O/c1-16-3-7-19-18(13-16)6-8-21-20(19)9-10-26(2)23(24(30)15-29(28)12-11-27)14-22(25(21)26)17-4-5-17/h16-23,25H,3-15,27-28H2,1-2H3
InChIKeySDSDUIWDUPYARB-UHFFFAOYSA-N
XLogP4.23
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.67
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone 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

1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
CID 139407759
2-[amino(methyl)amino]-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 155007150
N,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide
CID 167106524
(Z)-2-amino-3-[amino-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]prop-2-enamide;ethane
CID 144966371
1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile
CID 139407792
1-[(1R,3R,5S,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanol
CID 171643095
2-bromo-1-[(3S,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 166839719
3-(dimethylamino)-1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
CID 154969108
2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde
CID 171642735
2-[4-(trifluoromethyl)pyrazol-1-yl]-1-(3,13,15-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 139408088
2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134180028
1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(methoxymethylamino)ethanone
CID 154649669

Frequently Asked Questions

What is the IUPAC name of 2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The IUPAC name of 2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone (CID 167106358) is 2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone.
What is the SMILES notation for 2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The canonical SMILES for 2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone is CC1CCC2C(CCC3C2CCC2(C)C(C(=O)CN(N)CCN)CC(C4CC4)C32)C1.
What is the InChIKey of 2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The InChIKey is SDSDUIWDUPYARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N3O/c1-16-3-7-19-18(13-16)6-8-21-20(19)9-10-26(2)23(24(30)15-29(28)12-11-27)14-22(25(21)26)17-4-5-17/h16-23,25H,3-15,27-28H2,1-2H3.
What are the key properties of 2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 415.67 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 167106358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).