4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C24H27ClN2O — CID 118589267

IUPAC4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESCOCC1(c2nc3c(c(-c4cccc(Cl)c4)c2C#N)CCCCC3)CCCC1
InChIInChI=1S/C24H27ClN2O/c1-28-16-24(12-5-6-13-24)23-20(15-26)22(17-8-7-9-18(25)14-17)19-10-3-2-4-11-21(19)27-23/h7-9,14H,2-6,10-13,16H2,1H3
InChIKeyOXKMGQYXQUDMGU-UHFFFAOYSA-N
MW394.95 g/mol
LogP6.00
Rot. Bonds4

About 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 118589267) has the molecular formula C24H27ClN2O and a molecular weight of 394.95 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID118589267
Molecular FormulaC24H27ClN2O
Molecular Weight394.95 g/mol
Exact Mass394.18
IUPAC Name4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESCOCC1(c2nc3c(c(-c4cccc(Cl)c4)c2C#N)CCCCC3)CCCC1
InChIInChI=1S/C24H27ClN2O/c1-28-16-24(12-5-6-13-24)23-20(15-26)22(17-8-7-9-18(25)14-17)19-10-3-2-4-11-21(19)27-23/h7-9,14H,2-6,10-13,16H2,1H3
InChIKeyOXKMGQYXQUDMGU-UHFFFAOYSA-N
XLogP6.00
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.95
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 118589267) is 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is COCC1(c2nc3c(c(-c4cccc(Cl)c4)c2C#N)CCCCC3)CCCC1.
What is the InChIKey of 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is OXKMGQYXQUDMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O/c1-28-16-24(12-5-6-13-24)23-20(15-26)22(17-8-7-9-18(25)14-17)19-10-3-2-4-11-21(19)27-23/h7-9,14H,2-6,10-13,16H2,1H3.
What are the key properties of 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 394.95 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 118589267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).