N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-thiophen-3-ylbenzamide

C26H25N3OS — CID 18436196

IUPACN-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-thiophen-3-ylbenzamide
SMILESCc1cc2cc(CN3CCCC3)cnc2cc1NC(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H25N3OS/c1-18-12-23-13-19(16-29-9-2-3-10-29)15-27-25(23)14-24(18)28-26(30)21-6-4-20(5-7-21)22-8-11-31-17-22/h4-8,11-15,17H,2-3,9-10,16H2,1H3,(H,28,30)
InChIKeyAKLBSXBLKDDQRJ-UHFFFAOYSA-N
MW427.57 g/mol
LogP6.12
Rot. Bonds5

About N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-thiophen-3-ylbenzamide

N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-thiophen-3-ylbenzamide (PubChem CID 18436196) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-thiophen-3-ylbenzamide
PubChem CID18436196
Molecular FormulaC26H25N3OS
Molecular Weight427.57 g/mol
Exact Mass427.17
IUPAC NameN-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-thiophen-3-ylbenzamide
SMILESCc1cc2cc(CN3CCCC3)cnc2cc1NC(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H25N3OS/c1-18-12-23-13-19(16-29-9-2-3-10-29)15-27-25(23)14-24(18)28-26(30)21-6-4-20(5-7-21)22-8-11-31-17-22/h4-8,11-15,17H,2-3,9-10,16H2,1H3,(H,28,30)
InChIKeyAKLBSXBLKDDQRJ-UHFFFAOYSA-N
XLogP6.12
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-thiophen-3-ylbenzamide?
The IUPAC name of N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-thiophen-3-ylbenzamide (CID 18436196) is N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-thiophen-3-ylbenzamide is Cc1cc2cc(CN3CCCC3)cnc2cc1NC(=O)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-thiophen-3-ylbenzamide?
The InChIKey is AKLBSXBLKDDQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3OS/c1-18-12-23-13-19(16-29-9-2-3-10-29)15-27-25(23)14-24(18)28-26(30)21-6-4-20(5-7-21)22-8-11-31-17-22/h4-8,11-15,17H,2-3,9-10,16H2,1H3,(H,28,30).
What are the key properties of N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-thiophen-3-ylbenzamide?
N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-thiophen-3-ylbenzamide has a molecular weight of 427.57 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 18436196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).