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

C28H27N3O — CID 18436115

IUPAC4-(4-methylphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
SMILESCc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3)cc2)cc1
InChIInChI=1S/C28H27N3O/c1-20-4-6-22(7-5-20)23-8-10-24(11-9-23)28(32)30-26-13-12-25-16-21(18-29-27(25)17-26)19-31-14-2-3-15-31/h4-13,16-18H,2-3,14-15,19H2,1H3,(H,30,32)
InChIKeyDQMLXBWKSFQDIL-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.06
Rot. Bonds5

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

4-(4-methylphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide (PubChem CID 18436115) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
PubChem CID18436115
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name4-(4-methylphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
SMILESCc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3)cc2)cc1
InChIInChI=1S/C28H27N3O/c1-20-4-6-22(7-5-20)23-8-10-24(11-9-23)28(32)30-26-13-12-25-16-21(18-29-27(25)17-26)19-31-14-2-3-15-31/h4-13,16-18H,2-3,14-15,19H2,1H3,(H,30,32)
InChIKeyDQMLXBWKSFQDIL-UHFFFAOYSA-N
XLogP6.06
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The IUPAC name of 4-(4-methylphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide (CID 18436115) is 4-(4-methylphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide.
What is the SMILES notation for 4-(4-methylphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The canonical SMILES for 4-(4-methylphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide is Cc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3)cc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The InChIKey is DQMLXBWKSFQDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c1-20-4-6-22(7-5-20)23-8-10-24(11-9-23)28(32)30-26-13-12-25-16-21(18-29-27(25)17-26)19-31-14-2-3-15-31/h4-13,16-18H,2-3,14-15,19H2,1H3,(H,30,32).
What are the key properties of 4-(4-methylphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
4-(4-methylphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide has a molecular weight of 421.54 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide is sourced from PubChem (CID 18436115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).