4-(4-chlorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide

C27H24ClN3O — CID 18436055

IUPAC4-(4-chlorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
SMILESO=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H24ClN3O/c28-24-10-7-21(8-11-24)20-3-5-22(6-4-20)27(32)30-25-12-9-23-15-19(17-29-26(23)16-25)18-31-13-1-2-14-31/h3-12,15-17H,1-2,13-14,18H2,(H,30,32)
InChIKeyGWHYIUBNKJSYCV-UHFFFAOYSA-N
MW441.96 g/mol
LogP6.40
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide

4-(4-chlorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide (PubChem CID 18436055) has the molecular formula C27H24ClN3O and a molecular weight of 441.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
PubChem CID18436055
Molecular FormulaC27H24ClN3O
Molecular Weight441.96 g/mol
Exact Mass441.16
IUPAC Name4-(4-chlorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
SMILESO=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H24ClN3O/c28-24-10-7-21(8-11-24)20-3-5-22(6-4-20)27(32)30-25-12-9-23-15-19(17-29-26(23)16-25)18-31-13-1-2-14-31/h3-12,15-17H,1-2,13-14,18H2,(H,30,32)
InChIKeyGWHYIUBNKJSYCV-UHFFFAOYSA-N
XLogP6.40
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide (CID 18436055) is 4-(4-chlorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide is O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The InChIKey is GWHYIUBNKJSYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O/c28-24-10-7-21(8-11-24)20-3-5-22(6-4-20)27(32)30-25-12-9-23-15-19(17-29-26(23)16-25)18-31-13-1-2-14-31/h3-12,15-17H,1-2,13-14,18H2,(H,30,32).
What are the key properties of 4-(4-chlorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
4-(4-chlorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide has a molecular weight of 441.96 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide is sourced from PubChem (CID 18436055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).