4-(4-chlorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide

C28H26ClN3O — CID 18436066

IUPAC4-(4-chlorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
SMILESCc1c(NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIInChI=1S/C28H26ClN3O/c1-19-26(13-10-24-16-20(17-30-27(19)24)18-32-14-2-3-15-32)31-28(33)23-6-4-21(5-7-23)22-8-11-25(29)12-9-22/h4-13,16-17H,2-3,14-15,18H2,1H3,(H,31,33)
InChIKeyMCELKHDTMQZQBB-UHFFFAOYSA-N
MW455.99 g/mol
LogP6.71
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide

4-(4-chlorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide (PubChem CID 18436066) has the molecular formula C28H26ClN3O and a molecular weight of 455.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
PubChem CID18436066
Molecular FormulaC28H26ClN3O
Molecular Weight455.99 g/mol
Exact Mass455.18
IUPAC Name4-(4-chlorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
SMILESCc1c(NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIInChI=1S/C28H26ClN3O/c1-19-26(13-10-24-16-20(17-30-27(19)24)18-32-14-2-3-15-32)31-28(33)23-6-4-21(5-7-23)22-8-11-25(29)12-9-22/h4-13,16-17H,2-3,14-15,18H2,1H3,(H,31,33)
InChIKeyMCELKHDTMQZQBB-UHFFFAOYSA-N
XLogP6.71
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 56.71
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-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide (CID 18436066) is 4-(4-chlorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide is Cc1c(NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)ccc2cc(CN3CCCC3)cnc12.
What is the InChIKey of 4-(4-chlorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The InChIKey is MCELKHDTMQZQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O/c1-19-26(13-10-24-16-20(17-30-27(19)24)18-32-14-2-3-15-32)31-28(33)23-6-4-21(5-7-23)22-8-11-25(29)12-9-22/h4-13,16-17H,2-3,14-15,18H2,1H3,(H,31,33).
What are the key properties of 4-(4-chlorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
4-(4-chlorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide has a molecular weight of 455.99 g/mol, XLogP of 6.71, 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-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide is sourced from PubChem (CID 18436066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).