N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]piperidine-1-carboxamide

C26H40N2O — CID 102389450

IUPACN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]piperidine-1-carboxamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)N3CCCCC3)CCC[C@]21C
InChIInChI=1S/C26H40N2O/c1-19(2)20-9-11-22-21(17-20)10-12-23-25(3,13-8-14-26(22,23)4)18-27-24(29)28-15-6-5-7-16-28/h9,11,17,19,23H,5-8,10,12-16,18H2,1-4H3,(H,27,29)/t23-,25-,26+/m0/s1
InChIKeyJPKQPGMCPPIRNA-AYRHNUGRSA-N
MW396.62 g/mol
LogP6.02
Rot. Bonds3

About N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]piperidine-1-carboxamide

N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]piperidine-1-carboxamide (PubChem CID 102389450) has the molecular formula C26H40N2O and a molecular weight of 396.62 g/mol. Its IUPAC name is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]piperidine-1-carboxamide
PubChem CID102389450
Molecular FormulaC26H40N2O
Molecular Weight396.62 g/mol
Exact Mass396.31
IUPAC NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]piperidine-1-carboxamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)N3CCCCC3)CCC[C@]21C
InChIInChI=1S/C26H40N2O/c1-19(2)20-9-11-22-21(17-20)10-12-23-25(3,13-8-14-26(22,23)4)18-27-24(29)28-15-6-5-7-16-28/h9,11,17,19,23H,5-8,10,12-16,18H2,1-4H3,(H,27,29)/t23-,25-,26+/m0/s1
InChIKeyJPKQPGMCPPIRNA-AYRHNUGRSA-N
XLogP6.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]piperidine-1-carboxamide with MolForge

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Related Compounds

1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-(1-adamantyl)urea
CID 151276071
1,1-Dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea
CID 164624917
4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]-1-piperazinecarboxamide
CID 2946759
N-methyl-4-(naphthalen-2-yl)-N-(2-(piperidin-1-yl)ethyl)piperidine-1-carboxamide
CID 44579387
N-methyl-4-(naphthalen-1-yl)-N-(2-(piperidin-1-yl)ethyl)piperidine-1-carboxamide
CID 44579388
3-methyl-3-phenyl-N-((2''-(trifluoromethyl)biphenyl-4-yl)methyl)piperidine-1-carboxamide
CID 46883508
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]prop-2-enamide
CID 127048550
1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[3-[[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
CID 155511883
1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-cyclohexylurea
CID 155527697
1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[6-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]hexyl]urea
CID 155532411
N-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]piperidine-1-carboxamide
CID 25130108
1''N-(2-adamantyl)spiro[1H-indene-1,4''-(hexahydropyridine)]-1''-carboxamide
CID 19908315

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]piperidine-1-carboxamide?
The IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]piperidine-1-carboxamide (CID 102389450) is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]piperidine-1-carboxamide?
The canonical SMILES for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]piperidine-1-carboxamide is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)N3CCCCC3)CCC[C@]21C.
What is the InChIKey of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]piperidine-1-carboxamide?
The InChIKey is JPKQPGMCPPIRNA-AYRHNUGRSA-N. The full InChI is InChI=1S/C26H40N2O/c1-19(2)20-9-11-22-21(17-20)10-12-23-25(3,13-8-14-26(22,23)4)18-27-24(29)28-15-6-5-7-16-28/h9,11,17,19,23H,5-8,10,12-16,18H2,1-4H3,(H,27,29)/t23-,25-,26+/m0/s1.
What are the key properties of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]piperidine-1-carboxamide?
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]piperidine-1-carboxamide has a molecular weight of 396.62 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 102389450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).