2-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-6-chloroquinoline-4-carbonitrile

C23H23ClN4O — CID 133497048

IUPAC2-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-6-chloroquinoline-4-carbonitrile
SMILESCN(CC1(O)CCN(Cc2ccccc2)C1)c1cc(C#N)c2cc(Cl)ccc2n1
InChIInChI=1S/C23H23ClN4O/c1-27(22-11-18(13-25)20-12-19(24)7-8-21(20)26-22)15-23(29)9-10-28(16-23)14-17-5-3-2-4-6-17/h2-8,11-12,29H,9-10,14-16H2,1H3
InChIKeyDXJRKNIOOYJQGB-UHFFFAOYSA-N
MW406.92 g/mol
LogP3.83
Rot. Bonds5

About 2-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-6-chloroquinoline-4-carbonitrile

2-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-6-chloroquinoline-4-carbonitrile (PubChem CID 133497048) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 2-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-6-chloroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-6-chloroquinoline-4-carbonitrile
PubChem CID133497048
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name2-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-6-chloroquinoline-4-carbonitrile
SMILESCN(CC1(O)CCN(Cc2ccccc2)C1)c1cc(C#N)c2cc(Cl)ccc2n1
InChIInChI=1S/C23H23ClN4O/c1-27(22-11-18(13-25)20-12-19(24)7-8-21(20)26-22)15-23(29)9-10-28(16-23)14-17-5-3-2-4-6-17/h2-8,11-12,29H,9-10,14-16H2,1H3
InChIKeyDXJRKNIOOYJQGB-UHFFFAOYSA-N
XLogP3.83
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-6-chloroquinoline-4-carbonitrile?
The IUPAC name of 2-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-6-chloroquinoline-4-carbonitrile (CID 133497048) is 2-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-6-chloroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-6-chloroquinoline-4-carbonitrile?
The canonical SMILES for 2-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-6-chloroquinoline-4-carbonitrile is CN(CC1(O)CCN(Cc2ccccc2)C1)c1cc(C#N)c2cc(Cl)ccc2n1.
What is the InChIKey of 2-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-6-chloroquinoline-4-carbonitrile?
The InChIKey is DXJRKNIOOYJQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-27(22-11-18(13-25)20-12-19(24)7-8-21(20)26-22)15-23(29)9-10-28(16-23)14-17-5-3-2-4-6-17/h2-8,11-12,29H,9-10,14-16H2,1H3.
What are the key properties of 2-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-6-chloroquinoline-4-carbonitrile?
2-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-6-chloroquinoline-4-carbonitrile has a molecular weight of 406.92 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-6-chloroquinoline-4-carbonitrile is sourced from PubChem (CID 133497048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).