2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H23N3O — CID 112806890

IUPAC2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(C2CCCN2c2nc3c(cc2C#N)CCCC3)cc1
InChIInChI=1S/C21H23N3O/c1-25-18-10-8-15(9-11-18)20-7-4-12-24(20)21-17(14-22)13-16-5-2-3-6-19(16)23-21/h8-11,13,20H,2-7,12H2,1H3
InChIKeyOFWUFVMKBRFSKQ-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.18
Rot. Bonds3

About 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 112806890) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID112806890
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(C2CCCN2c2nc3c(cc2C#N)CCCC3)cc1
InChIInChI=1S/C21H23N3O/c1-25-18-10-8-15(9-11-18)20-7-4-12-24(20)21-17(14-22)13-16-5-2-3-6-19(16)23-21/h8-11,13,20H,2-7,12H2,1H3
InChIKeyOFWUFVMKBRFSKQ-UHFFFAOYSA-N
XLogP4.18
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 112806890) is 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccc(C2CCCN2c2nc3c(cc2C#N)CCCC3)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is OFWUFVMKBRFSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-25-18-10-8-15(9-11-18)20-7-4-12-24(20)21-17(14-22)13-16-5-2-3-6-19(16)23-21/h8-11,13,20H,2-7,12H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 333.44 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 112806890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).