(1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-(1H-imidazol-2-yl)methanone

C20H24N2O — CID 627994

IUPAC(1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-(1H-imidazol-2-yl)methanone
SMILESCC1(C(=O)c2ncc[nH]2)CCCC2(C)c3ccccc3CCC12
InChIInChI=1S/C20H24N2O/c1-19-10-5-11-20(2,17(23)18-21-12-13-22-18)16(19)9-8-14-6-3-4-7-15(14)19/h3-4,6-7,12-13,16H,5,8-11H2,1-2H3,(H,21,22)
InChIKeySYMXRKCCWAFQRD-UHFFFAOYSA-N
MW308.43 g/mol
LogP4.30
Rot. Bonds2

About (1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-(1H-imidazol-2-yl)methanone

(1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-(1H-imidazol-2-yl)methanone (PubChem CID 627994) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is (1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-(1H-imidazol-2-yl)methanone.

Molecular Properties

Compound Name(1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-(1H-imidazol-2-yl)methanone
PubChem CID627994
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name(1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-(1H-imidazol-2-yl)methanone
SMILESCC1(C(=O)c2ncc[nH]2)CCCC2(C)c3ccccc3CCC12
InChIInChI=1S/C20H24N2O/c1-19-10-5-11-20(2,17(23)18-21-12-13-22-18)16(19)9-8-14-6-3-4-7-15(14)19/h3-4,6-7,12-13,16H,5,8-11H2,1-2H3,(H,21,22)
InChIKeySYMXRKCCWAFQRD-UHFFFAOYSA-N
XLogP4.30
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-(1H-imidazol-2-yl)methanone?
The IUPAC name of (1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-(1H-imidazol-2-yl)methanone (CID 627994) is (1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-(1H-imidazol-2-yl)methanone.
What is the SMILES notation for (1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-(1H-imidazol-2-yl)methanone?
The canonical SMILES for (1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-(1H-imidazol-2-yl)methanone is CC1(C(=O)c2ncc[nH]2)CCCC2(C)c3ccccc3CCC12.
What is the InChIKey of (1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-(1H-imidazol-2-yl)methanone?
The InChIKey is SYMXRKCCWAFQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-19-10-5-11-20(2,17(23)18-21-12-13-22-18)16(19)9-8-14-6-3-4-7-15(14)19/h3-4,6-7,12-13,16H,5,8-11H2,1-2H3,(H,21,22).
What are the key properties of (1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-(1H-imidazol-2-yl)methanone?
(1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-(1H-imidazol-2-yl)methanone has a molecular weight of 308.43 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-(1H-imidazol-2-yl)methanone is sourced from PubChem (CID 627994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).