N-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide

C28H40N2O — CID 77405395

IUPACN-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCC2(C)C(CCC3C4CC=C(c5cncc(C)c5)C4(C)CCC32)C1
InChIInChI=1S/C28H40N2O/c1-18-14-20(17-29-16-18)24-8-9-25-23-7-6-21-15-22(30(5)19(2)31)10-12-27(21,3)26(23)11-13-28(24,25)4/h8,14,16-17,21-23,25-26H,6-7,9-13,15H2,1-5H3
InChIKeyBLBFEQACRQJDKJ-UHFFFAOYSA-N
MW420.64 g/mol
LogP6.27
Rot. Bonds2

About N-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide

N-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide (PubChem CID 77405395) has the molecular formula C28H40N2O and a molecular weight of 420.64 g/mol. Its IUPAC name is N-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide
PubChem CID77405395
Molecular FormulaC28H40N2O
Molecular Weight420.64 g/mol
Exact Mass420.31
IUPAC NameN-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCC2(C)C(CCC3C4CC=C(c5cncc(C)c5)C4(C)CCC32)C1
InChIInChI=1S/C28H40N2O/c1-18-14-20(17-29-16-18)24-8-9-25-23-7-6-21-15-22(30(5)19(2)31)10-12-27(21,3)26(23)11-13-28(24,25)4/h8,14,16-17,21-23,25-26H,6-7,9-13,15H2,1-5H3
InChIKeyBLBFEQACRQJDKJ-UHFFFAOYSA-N
XLogP6.27
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide with MolForge

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Related Compounds

N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)-N-methylacetamide
CID 76533146
2,16-dimethyl-15-(5-methyl-3-pyridinyl)-5-oxa-7-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 123238411
3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine
CID 134149073
3-[(3S,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine
CID 122644566
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 57385658
10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one
CID 77405375
17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 153335338
N-[(1S)-1-[(3R,5S,8R,9S,10S,13S,14S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylformamide
CID 162860563
3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol
CID 77405718
1,3a,5a-trimethyl-6-(5-methyl-3-pyridinyl)-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one
CID 77405470
(1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 53311151
1-[(3R,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162896014

Frequently Asked Questions

What is the IUPAC name of N-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide?
The IUPAC name of N-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide (CID 77405395) is N-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide?
The canonical SMILES for N-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide is CC(=O)N(C)C1CCC2(C)C(CCC3C4CC=C(c5cncc(C)c5)C4(C)CCC32)C1.
What is the InChIKey of N-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide?
The InChIKey is BLBFEQACRQJDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O/c1-18-14-20(17-29-16-18)24-8-9-25-23-7-6-21-15-22(30(5)19(2)31)10-12-27(21,3)26(23)11-13-28(24,25)4/h8,14,16-17,21-23,25-26H,6-7,9-13,15H2,1-5H3.
What are the key properties of N-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide?
N-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide has a molecular weight of 420.64 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide is sourced from PubChem (CID 77405395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).