4-(2-chlorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide;hydrochloride

C28H27Cl2N3O — CID 18435917

IUPAC4-(2-chlorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide;hydrochloride
SMILESCc1cc2cc(CN3CCCC3)cnc2cc1NC(=O)c1ccc(-c2ccccc2Cl)cc1.Cl
InChIInChI=1S/C28H26ClN3O.ClH/c1-19-14-23-15-20(18-32-12-4-5-13-32)17-30-27(23)16-26(19)31-28(33)22-10-8-21(9-11-22)24-6-2-3-7-25(24)29;/h2-3,6-11,14-17H,4-5,12-13,18H2,1H3,(H,31,33);1H
InChIKeyNIQYGUXZZLTLMD-UHFFFAOYSA-N
MW492.45 g/mol
LogP7.13
Rot. Bonds5

About 4-(2-chlorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide;hydrochloride

4-(2-chlorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide;hydrochloride (PubChem CID 18435917) has the molecular formula C28H27Cl2N3O and a molecular weight of 492.45 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide;hydrochloride
PubChem CID18435917
Molecular FormulaC28H27Cl2N3O
Molecular Weight492.45 g/mol
Exact Mass491.15
IUPAC Name4-(2-chlorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide;hydrochloride
SMILESCc1cc2cc(CN3CCCC3)cnc2cc1NC(=O)c1ccc(-c2ccccc2Cl)cc1.Cl
InChIInChI=1S/C28H26ClN3O.ClH/c1-19-14-23-15-20(18-32-12-4-5-13-32)17-30-27(23)16-26(19)31-28(33)22-10-8-21(9-11-22)24-6-2-3-7-25(24)29;/h2-3,6-11,14-17H,4-5,12-13,18H2,1H3,(H,31,33);1H
InChIKeyNIQYGUXZZLTLMD-UHFFFAOYSA-N
XLogP7.13
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide;hydrochloride?
The IUPAC name of 4-(2-chlorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide;hydrochloride (CID 18435917) is 4-(2-chlorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-(2-chlorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide;hydrochloride?
The canonical SMILES for 4-(2-chlorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide;hydrochloride is Cc1cc2cc(CN3CCCC3)cnc2cc1NC(=O)c1ccc(-c2ccccc2Cl)cc1.Cl.
What is the InChIKey of 4-(2-chlorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide;hydrochloride?
The InChIKey is NIQYGUXZZLTLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O.ClH/c1-19-14-23-15-20(18-32-12-4-5-13-32)17-30-27(23)16-26(19)31-28(33)22-10-8-21(9-11-22)24-6-2-3-7-25(24)29;/h2-3,6-11,14-17H,4-5,12-13,18H2,1H3,(H,31,33);1H.
What are the key properties of 4-(2-chlorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide;hydrochloride?
4-(2-chlorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide;hydrochloride has a molecular weight of 492.45 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide;hydrochloride is sourced from PubChem (CID 18435917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).