4-[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]piperazine-1-carbaldehyde;N-methylmethanamine

C28H49N3O2 — CID 144732762

IUPAC4-[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]piperazine-1-carbaldehyde;N-methylmethanamine
SMILESCC1CCC2C(CCC3C2CCC2(C)C(C(=O)CN4CCN(C=O)CC4)CCC32)C1.CNC
InChIInChI=1S/C26H42N2O2.C2H7N/c1-18-3-5-20-19(15-18)4-6-22-21(20)9-10-26(2)23(22)7-8-24(26)25(30)16-27-11-13-28(17-29)14-12-27;1-3-2/h17-24H,3-16H2,1-2H3;3H,1-2H3
InChIKeyWZTGZGBJALOBNW-UHFFFAOYSA-N
MW459.72 g/mol
LogP4.07
Rot. Bonds4

About 4-[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]piperazine-1-carbaldehyde;N-methylmethanamine

4-[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]piperazine-1-carbaldehyde;N-methylmethanamine (PubChem CID 144732762) has the molecular formula C28H49N3O2 and a molecular weight of 459.72 g/mol. Its IUPAC name is 4-[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]piperazine-1-carbaldehyde;N-methylmethanamine.

Molecular Properties

Compound Name4-[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]piperazine-1-carbaldehyde;N-methylmethanamine
PubChem CID144732762
Molecular FormulaC28H49N3O2
Molecular Weight459.72 g/mol
Exact Mass459.38
IUPAC Name4-[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]piperazine-1-carbaldehyde;N-methylmethanamine
SMILESCC1CCC2C(CCC3C2CCC2(C)C(C(=O)CN4CCN(C=O)CC4)CCC32)C1.CNC
InChIInChI=1S/C26H42N2O2.C2H7N/c1-18-3-5-20-19(15-18)4-6-22-21(20)9-10-26(2)23(22)7-8-24(26)25(30)16-27-11-13-28(17-29)14-12-27;1-3-2/h17-24H,3-16H2,1-2H3;3H,1-2H3
InChIKeyWZTGZGBJALOBNW-UHFFFAOYSA-N
XLogP4.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.72
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[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]piperazine-1-carbaldehyde;N-methylmethanamine with MolForge

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Related Compounds

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
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
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
1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 123985133
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
1-[(3S,5R,8R,9R,10S,13S,14S,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]-2-(4-methylpyrazol-1-yl)ethanone
CID 155395267
1-[3-(difluoromethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpiperazin-1-yl)ethanone;ethane
CID 144732798
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethanone
CID 157453587
2-(3-chloroindazol-1-yl)-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 144732519
(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
3,13-dimethyl-N-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 134175647
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]-2-[(5-hydroxy-2-adamantyl)amino]ethanone
CID 155396096

Frequently Asked Questions

What is the IUPAC name of 4-[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]piperazine-1-carbaldehyde;N-methylmethanamine?
The IUPAC name of 4-[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]piperazine-1-carbaldehyde;N-methylmethanamine (CID 144732762) is 4-[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]piperazine-1-carbaldehyde;N-methylmethanamine.
What is the SMILES notation for 4-[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]piperazine-1-carbaldehyde;N-methylmethanamine?
The canonical SMILES for 4-[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]piperazine-1-carbaldehyde;N-methylmethanamine is CC1CCC2C(CCC3C2CCC2(C)C(C(=O)CN4CCN(C=O)CC4)CCC32)C1.CNC.
What is the InChIKey of 4-[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]piperazine-1-carbaldehyde;N-methylmethanamine?
The InChIKey is WZTGZGBJALOBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O2.C2H7N/c1-18-3-5-20-19(15-18)4-6-22-21(20)9-10-26(2)23(22)7-8-24(26)25(30)16-27-11-13-28(17-29)14-12-27;1-3-2/h17-24H,3-16H2,1-2H3;3H,1-2H3.
What are the key properties of 4-[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]piperazine-1-carbaldehyde;N-methylmethanamine?
4-[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]piperazine-1-carbaldehyde;N-methylmethanamine has a molecular weight of 459.72 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]piperazine-1-carbaldehyde;N-methylmethanamine is sourced from PubChem (CID 144732762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).