1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one

C31H40N2O — CID 58172896

IUPAC1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)C1=C(CCN2C(=O)CC(C)(C)C)c2ccccc2C1
InChIInChI=1S/C31H40N2O/c1-29(2,3)22-28(34)33-20-15-26-25-14-10-9-11-23(25)21-27(26)31(33)18-16-30(17-19-31,32(4)5)24-12-7-6-8-13-24/h6-14H,15-22H2,1-5H3
InChIKeyLJKCZZUJWCEFAY-UHFFFAOYSA-N
MW456.67 g/mol
LogP6.43
Rot. Bonds3

About 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one

1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one (PubChem CID 58172896) has the molecular formula C31H40N2O and a molecular weight of 456.67 g/mol. Its IUPAC name is 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one
PubChem CID58172896
Molecular FormulaC31H40N2O
Molecular Weight456.67 g/mol
Exact Mass456.31
IUPAC Name1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)C1=C(CCN2C(=O)CC(C)(C)C)c2ccccc2C1
InChIInChI=1S/C31H40N2O/c1-29(2,3)22-28(34)33-20-15-26-25-14-10-9-11-23(25)21-27(26)31(33)18-16-30(17-19-31,32(4)5)24-12-7-6-8-13-24/h6-14H,15-22H2,1-5H3
InChIKeyLJKCZZUJWCEFAY-UHFFFAOYSA-N
XLogP6.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one (CID 58172896) is 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one is CN(C)C1(c2ccccc2)CCC2(CC1)C1=C(CCN2C(=O)CC(C)(C)C)c2ccccc2C1.
What is the InChIKey of 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one?
The InChIKey is LJKCZZUJWCEFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O/c1-29(2,3)22-28(34)33-20-15-26-25-14-10-9-11-23(25)21-27(26)31(33)18-16-30(17-19-31,32(4)5)24-12-7-6-8-13-24/h6-14H,15-22H2,1-5H3.
What are the key properties of 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one?
1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one has a molecular weight of 456.67 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 58172896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).