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

C27H38N2O — CID 76533146

IUPACN-(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
SMILESCC(=O)N(C)C1CCC2(C)C(CCC3C4CC=C(c5cccnc5)C4(C)CCC32)C1
InChIInChI=1S/C27H38N2O/c1-18(30)29(4)21-11-13-26(2)20(16-21)7-8-22-24-10-9-23(19-6-5-15-28-17-19)27(24,3)14-12-25(22)26/h5-6,9,15,17,20-22,24-25H,7-8,10-14,16H2,1-4H3
InChIKeyPFSKDVJWOZQJBX-UHFFFAOYSA-N
MW406.61 g/mol
LogP5.96
Rot. Bonds2

About 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

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 (PubChem CID 76533146) has the molecular formula C27H38N2O and a molecular weight of 406.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID76533146
Molecular FormulaC27H38N2O
Molecular Weight406.61 g/mol
Exact Mass406.30
IUPAC NameN-(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
SMILESCC(=O)N(C)C1CCC2(C)C(CCC3C4CC=C(c5cccnc5)C4(C)CCC32)C1
InChIInChI=1S/C27H38N2O/c1-18(30)29(4)21-11-13-26(2)20(16-21)7-8-22-24-10-9-23(19-6-5-15-28-17-19)27(24,3)14-12-25(22)26/h5-6,9,15,17,20-22,24-25H,7-8,10-14,16H2,1-4H3
InChIKeyPFSKDVJWOZQJBX-UHFFFAOYSA-N
XLogP5.96
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
(10S,13S)-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-ol
CID 146157849
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
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
(3S,5S,9S,10S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 70845517
3-(2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-14-enyl)pyridine
CID 76533728
3-[(3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-2-nitroso-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl]pyridine
CID 123159977
3-[(2S,8S,11R,12S,16S)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]pyridine
CID 57387680
9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,5,5a,8,9,9b,10,11-decahydro-3H-indeno[5,4-f]chromen-7-one
CID 76732019
(3aR,3bS,5aS,8aS,8bS)-1,3a,5a-trimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indole
CID 53311671
2,4,10,13-tetramethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 77405341

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N(C)C1CCC2(C)C(CCC3C4CC=C(c5cccnc5)C4(C)CCC32)C1.
What is the InChIKey of 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?
The InChIKey is PFSKDVJWOZQJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O/c1-18(30)29(4)21-11-13-26(2)20(16-21)7-8-22-24-10-9-23(19-6-5-15-28-17-19)27(24,3)14-12-25(22)26/h5-6,9,15,17,20-22,24-25H,7-8,10-14,16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 406.61 g/mol, XLogP of 5.96, 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-pyridin-3-yl-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 76533146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).