N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide

C29H28ClN3O2 — CID 129318961

IUPACN-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)N(C)[C@@H]3CCN(Cc4ccc(Cl)cc4)C3)c3ccccc3n2)c1
InChIInChI=1S/C29H28ClN3O2/c1-32(23-14-15-33(19-23)18-20-10-12-22(30)13-11-20)29(34)26-17-28(21-6-5-7-24(16-21)35-2)31-27-9-4-3-8-25(26)27/h3-13,16-17,23H,14-15,18-19H2,1-2H3/t23-/m1/s1
InChIKeyUPCGOPZWVBKZPL-HSZRJFAPSA-N
MW486.02 g/mol
LogP5.91
Rot. Bonds6

About N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide

N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide (PubChem CID 129318961) has the molecular formula C29H28ClN3O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide
PubChem CID129318961
Molecular FormulaC29H28ClN3O2
Molecular Weight486.02 g/mol
Exact Mass485.19
IUPAC NameN-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)N(C)[C@@H]3CCN(Cc4ccc(Cl)cc4)C3)c3ccccc3n2)c1
InChIInChI=1S/C29H28ClN3O2/c1-32(23-14-15-33(19-23)18-20-10-12-22(30)13-11-20)29(34)26-17-28(21-6-5-7-24(16-21)35-2)31-27-9-4-3-8-25(26)27/h3-13,16-17,23H,14-15,18-19H2,1-2H3/t23-/m1/s1
InChIKeyUPCGOPZWVBKZPL-HSZRJFAPSA-N
XLogP5.91
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide?
The IUPAC name of N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide (CID 129318961) is N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide?
The canonical SMILES for N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide is COc1cccc(-c2cc(C(=O)N(C)[C@@H]3CCN(Cc4ccc(Cl)cc4)C3)c3ccccc3n2)c1.
What is the InChIKey of N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide?
The InChIKey is UPCGOPZWVBKZPL-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H28ClN3O2/c1-32(23-14-15-33(19-23)18-20-10-12-22(30)13-11-20)29(34)26-17-28(21-6-5-7-24(16-21)35-2)31-27-9-4-3-8-25(26)27/h3-13,16-17,23H,14-15,18-19H2,1-2H3/t23-/m1/s1.
What are the key properties of N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide?
N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide has a molecular weight of 486.02 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 129318961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).