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

C25H38N2O — CID 25130108

IUPACN-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]piperidine-1-carboxamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(NC(=O)N3CCCCC3)CCC[C@]21C
InChIInChI=1S/C25H38N2O/c1-18(2)19-9-11-21-20(17-19)10-12-22-24(21,3)13-8-14-25(22,4)26-23(28)27-15-6-5-7-16-27/h9,11,17-18,22H,5-8,10,12-16H2,1-4H3,(H,26,28)/t22-,24-,25-/m1/s1
InChIKeyGJNKCUGOVCMDBK-QLBJFCOMSA-N
MW382.59 g/mol
LogP5.77
Rot. Bonds2

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

N-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]piperidine-1-carboxamide (PubChem CID 25130108) has the molecular formula C25H38N2O and a molecular weight of 382.59 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]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]piperidine-1-carboxamide
PubChem CID25130108
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC NameN-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]piperidine-1-carboxamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(NC(=O)N3CCCCC3)CCC[C@]21C
InChIInChI=1S/C25H38N2O/c1-18(2)19-9-11-21-20(17-19)10-12-22-24(21,3)13-8-14-25(22,4)26-23(28)27-15-6-5-7-16-27/h9,11,17-18,22H,5-8,10,12-16H2,1-4H3,(H,26,28)/t22-,24-,25-/m1/s1
InChIKeyGJNKCUGOVCMDBK-QLBJFCOMSA-N
XLogP5.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 55.77
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]piperidine-1-carboxamide with MolForge

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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]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]piperidine-1-carboxamide (CID 25130108) is N-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]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]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]piperidine-1-carboxamide is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(NC(=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]piperidine-1-carboxamide?
The InChIKey is GJNKCUGOVCMDBK-QLBJFCOMSA-N. The full InChI is InChI=1S/C25H38N2O/c1-18(2)19-9-11-21-20(17-19)10-12-22-24(21,3)13-8-14-25(22,4)26-23(28)27-15-6-5-7-16-27/h9,11,17-18,22H,5-8,10,12-16H2,1-4H3,(H,26,28)/t22-,24-,25-/m1/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]piperidine-1-carboxamide?
N-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]piperidine-1-carboxamide has a molecular weight of 382.59 g/mol, XLogP of 5.77, 2 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]piperidine-1-carboxamide is sourced from PubChem (CID 25130108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).