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

C29H29N3O2 — CID 18436114

IUPAC4-(4-methoxyphenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
SMILESCOc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3C)cc2)cc1
InChIInChI=1S/C29H29N3O2/c1-20-27(14-11-25-17-21(18-30-28(20)25)19-32-15-3-4-16-32)31-29(33)24-7-5-22(6-8-24)23-9-12-26(34-2)13-10-23/h5-14,17-18H,3-4,15-16,19H2,1-2H3,(H,31,33)
InChIKeyBQVQEXPJBUKTFE-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.07
Rot. Bonds6

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

4-(4-methoxyphenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide (PubChem CID 18436114) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
PubChem CID18436114
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name4-(4-methoxyphenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
SMILESCOc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3C)cc2)cc1
InChIInChI=1S/C29H29N3O2/c1-20-27(14-11-25-17-21(18-30-28(20)25)19-32-15-3-4-16-32)31-29(33)24-7-5-22(6-8-24)23-9-12-26(34-2)13-10-23/h5-14,17-18H,3-4,15-16,19H2,1-2H3,(H,31,33)
InChIKeyBQVQEXPJBUKTFE-UHFFFAOYSA-N
XLogP6.07
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 57521365
CID 57521365
CID 117996828
CID 117996828
CID 1506499
CID 1506499
CID 1183104
CID 1183104
CID 57522468
CID 57522468
CID 57523087
CID 57523087
CID 89554768
CID 89554768
CID 46890101
CID 46890101
CID 164624962
CID 164624962
CID 1017989
CID 1017989
CID 3554156
CID 3554156
CID 3561774
CID 3561774

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The IUPAC name of 4-(4-methoxyphenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide (CID 18436114) is 4-(4-methoxyphenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The canonical SMILES for 4-(4-methoxyphenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide is COc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3C)cc2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The InChIKey is BQVQEXPJBUKTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-20-27(14-11-25-17-21(18-30-28(20)25)19-32-15-3-4-16-32)31-29(33)24-7-5-22(6-8-24)23-9-12-26(34-2)13-10-23/h5-14,17-18H,3-4,15-16,19H2,1-2H3,(H,31,33).
What are the key properties of 4-(4-methoxyphenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
4-(4-methoxyphenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide has a molecular weight of 451.57 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide is sourced from PubChem (CID 18436114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).