3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide

C26H38N2O — CID 134175072

IUPAC3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCC1CCC2C(CCC3C2CCC2(C)C(C(=O)NCc4ccccn4)CCC32)C1
InChIInChI=1S/C26H38N2O/c1-17-6-8-20-18(15-17)7-9-22-21(20)12-13-26(2)23(22)10-11-24(26)25(29)28-16-19-5-3-4-14-27-19/h3-5,14,17-18,20-24H,6-13,15-16H2,1-2H3,(H,28,29)
InChIKeyWREBNBCGEFCGJY-UHFFFAOYSA-N
MW394.60 g/mol
LogP5.60
Rot. Bonds3

About 3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide

3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 134175072) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is 3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID134175072
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC Name3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCC1CCC2C(CCC3C2CCC2(C)C(C(=O)NCc4ccccn4)CCC32)C1
InChIInChI=1S/C26H38N2O/c1-17-6-8-20-18(15-17)7-9-22-21(20)12-13-26(2)23(22)10-11-24(26)25(29)28-16-19-5-3-4-14-27-19/h3-5,14,17-18,20-24H,6-13,15-16H2,1-2H3,(H,28,29)
InChIKeyWREBNBCGEFCGJY-UHFFFAOYSA-N
XLogP5.60
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Related Compounds

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
N-[[(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]methyl]benzamide
CID 146659799
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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-pyridin-2-ylethanone
CID 86296844
N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide
CID 155752715
[(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]-(1-methylimidazol-2-yl)methanone
CID 163898397
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
3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 145443114
N-[[(1S,4aS,4bR,6aR,8S,10aS,10bR,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-phosphanylbenzamide
CID 170121894
N-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 155445577
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
(3,5-difluorophenyl)-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)methanone;ethane
CID 145087733
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 3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of 3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 134175072) is 3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for 3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for 3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide is CC1CCC2C(CCC3C2CCC2(C)C(C(=O)NCc4ccccn4)CCC32)C1.
What is the InChIKey of 3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is WREBNBCGEFCGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O/c1-17-6-8-20-18(15-17)7-9-22-21(20)12-13-26(2)23(22)10-11-24(26)25(29)28-16-19-5-3-4-14-27-19/h3-5,14,17-18,20-24H,6-13,15-16H2,1-2H3,(H,28,29).
What are the key properties of 3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 394.60 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 134175072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).