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

C25H34N2O — CID 127049536

IUPACN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ccc[nH]3)CCC[C@]21C
InChIInChI=1S/C25H34N2O/c1-17(2)18-8-10-20-19(15-18)9-11-22-24(3,12-6-13-25(20,22)4)16-27-23(28)21-7-5-14-26-21/h5,7-8,10,14-15,17,22,26H,6,9,11-13,16H2,1-4H3,(H,27,28)/t22-,24-,25+/m0/s1
InChIKeyDDWLTJHMGPTCJA-ZKMPZPQNSA-N
MW378.56 g/mol
LogP5.58
Rot. Bonds4

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

N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 127049536) has the molecular formula C25H34N2O and a molecular weight of 378.56 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]-1H-pyrrole-2-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]-1H-pyrrole-2-carboxamide
PubChem CID127049536
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ccc[nH]3)CCC[C@]21C
InChIInChI=1S/C25H34N2O/c1-17(2)18-8-10-20-19(15-18)9-11-22-24(3,12-6-13-25(20,22)4)16-27-23(28)21-7-5-14-26-21/h5,7-8,10,14-15,17,22,26H,6,9,11-13,16H2,1-4H3,(H,27,28)/t22-,24-,25+/m0/s1
InChIKeyDDWLTJHMGPTCJA-ZKMPZPQNSA-N
XLogP5.58
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 55.58
H-Bond Donors ≤ 52
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]-1H-pyrrole-2-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]methyl]-1H-pyrrole-2-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]-1H-pyrrole-2-carboxamide (CID 127049536) is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1H-pyrrole-2-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]-1H-pyrrole-2-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]-1H-pyrrole-2-carboxamide is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ccc[nH]3)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]-1H-pyrrole-2-carboxamide?
The InChIKey is DDWLTJHMGPTCJA-ZKMPZPQNSA-N. The full InChI is InChI=1S/C25H34N2O/c1-17(2)18-8-10-20-19(15-18)9-11-22-24(3,12-6-13-25(20,22)4)16-27-23(28)21-7-5-14-26-21/h5,7-8,10,14-15,17,22,26H,6,9,11-13,16H2,1-4H3,(H,27,28)/t22-,24-,25+/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]-1H-pyrrole-2-carboxamide?
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 378.56 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 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]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 127049536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).