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

C25H35N3O — CID 155560930

IUPACN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-methylimidazole-4-carboxamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3cncn3C)CCC[C@]21C
InChIInChI=1S/C25H35N3O/c1-17(2)18-7-9-20-19(13-18)8-10-22-24(3,11-6-12-25(20,22)4)15-27-23(29)21-14-26-16-28(21)5/h7,9,13-14,16-17,22H,6,8,10-12,15H2,1-5H3,(H,27,29)/t22-,24-,25+/m0/s1
InChIKeyVOVVGGQZDFWSSH-ZKMPZPQNSA-N
MW393.58 g/mol
LogP4.98
Rot. Bonds4

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

N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-methylimidazole-4-carboxamide (PubChem CID 155560930) has the molecular formula C25H35N3O and a molecular weight of 393.58 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]-3-methylimidazole-4-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]-3-methylimidazole-4-carboxamide
PubChem CID155560930
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-methylimidazole-4-carboxamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3cncn3C)CCC[C@]21C
InChIInChI=1S/C25H35N3O/c1-17(2)18-7-9-20-19(13-18)8-10-22-24(3,11-6-12-25(20,22)4)15-27-23(29)21-14-26-16-28(21)5/h7,9,13-14,16-17,22H,6,8,10-12,15H2,1-5H3,(H,27,29)/t22-,24-,25+/m0/s1
InChIKeyVOVVGGQZDFWSSH-ZKMPZPQNSA-N
XLogP4.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-methylimidazole-4-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]-3-methylimidazole-4-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]-3-methylimidazole-4-carboxamide (CID 155560930) is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-methylimidazole-4-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]-3-methylimidazole-4-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]-3-methylimidazole-4-carboxamide is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3cncn3C)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]-3-methylimidazole-4-carboxamide?
The InChIKey is VOVVGGQZDFWSSH-ZKMPZPQNSA-N. The full InChI is InChI=1S/C25H35N3O/c1-17(2)18-7-9-20-19(13-18)8-10-22-24(3,11-6-12-25(20,22)4)15-27-23(29)21-14-26-16-28(21)5/h7,9,13-14,16-17,22H,6,8,10-12,15H2,1-5H3,(H,27,29)/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]-3-methylimidazole-4-carboxamide?
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-methylimidazole-4-carboxamide has a molecular weight of 393.58 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 155560930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).