(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl)-(1H-imidazol-2-yl)methanone

C23H30N2O — CID 549396

IUPAC(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl)-(1H-imidazol-2-yl)methanone
SMILESCC(C)c1ccc2c(c1)CC(C(=O)c1ncc[nH]1)C1C(C)CCCC21C
InChIInChI=1S/C23H30N2O/c1-14(2)16-7-8-19-17(12-16)13-18(21(26)22-24-10-11-25-22)20-15(3)6-5-9-23(19,20)4/h7-8,10-12,14-15,18,20H,5-6,9,13H2,1-4H3,(H,24,25)
InChIKeyZSKHEXHRJOMZQW-UHFFFAOYSA-N
MW350.51 g/mol
LogP5.28
Rot. Bonds3

About (4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl)-(1H-imidazol-2-yl)methanone

(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl)-(1H-imidazol-2-yl)methanone (PubChem CID 549396) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is (4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl)-(1H-imidazol-2-yl)methanone.

Molecular Properties

Compound Name(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl)-(1H-imidazol-2-yl)methanone
PubChem CID549396
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl)-(1H-imidazol-2-yl)methanone
SMILESCC(C)c1ccc2c(c1)CC(C(=O)c1ncc[nH]1)C1C(C)CCCC21C
InChIInChI=1S/C23H30N2O/c1-14(2)16-7-8-19-17(12-16)13-18(21(26)22-24-10-11-25-22)20-15(3)6-5-9-23(19,20)4/h7-8,10-12,14-15,18,20H,5-6,9,13H2,1-4H3,(H,24,25)
InChIKeyZSKHEXHRJOMZQW-UHFFFAOYSA-N
XLogP5.28
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl)-(1H-imidazol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl)-(1H-imidazol-2-yl)methanone?
The IUPAC name of (4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl)-(1H-imidazol-2-yl)methanone (CID 549396) is (4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl)-(1H-imidazol-2-yl)methanone.
What is the SMILES notation for (4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl)-(1H-imidazol-2-yl)methanone?
The canonical SMILES for (4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl)-(1H-imidazol-2-yl)methanone is CC(C)c1ccc2c(c1)CC(C(=O)c1ncc[nH]1)C1C(C)CCCC21C.
What is the InChIKey of (4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl)-(1H-imidazol-2-yl)methanone?
The InChIKey is ZSKHEXHRJOMZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O/c1-14(2)16-7-8-19-17(12-16)13-18(21(26)22-24-10-11-25-22)20-15(3)6-5-9-23(19,20)4/h7-8,10-12,14-15,18,20H,5-6,9,13H2,1-4H3,(H,24,25).
What are the key properties of (4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl)-(1H-imidazol-2-yl)methanone?
(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl)-(1H-imidazol-2-yl)methanone has a molecular weight of 350.51 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl)-(1H-imidazol-2-yl)methanone is sourced from PubChem (CID 549396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).