(3R)-4-[3-(3-chloro-4-cyclopropyloxyphenyl)-1-pyrrolidin-1-ylpropyl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide

C30H34Cl2N4O2 — CID 134288373

IUPAC(3R)-4-[3-(3-chloro-4-cyclopropyloxyphenyl)-1-pyrrolidin-1-ylpropyl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CN(c2ccc3cc(Cl)ccc3n2)CC1C(CCc1ccc(OC2CC2)c(Cl)c1)N1CCCC1
InChIInChI=1S/C30H34Cl2N4O2/c31-21-6-9-26-20(16-21)5-12-29(34-26)36-17-23(24(18-36)30(33)37)27(35-13-1-2-14-35)10-3-19-4-11-28(25(32)15-19)38-22-7-8-22/h4-6,9,11-12,15-16,22-24,27H,1-3,7-8,10,13-14,17-18H2,(H2,33,37)/t23?,24-,27?/m0/s1
InChIKeyUTQSPMSUNFFHQU-IDZWTHILSA-N
MW553.53 g/mol
LogP5.72
Rot. Bonds9

About (3R)-4-[3-(3-chloro-4-cyclopropyloxyphenyl)-1-pyrrolidin-1-ylpropyl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide

(3R)-4-[3-(3-chloro-4-cyclopropyloxyphenyl)-1-pyrrolidin-1-ylpropyl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide (PubChem CID 134288373) has the molecular formula C30H34Cl2N4O2 and a molecular weight of 553.53 g/mol. Its IUPAC name is (3R)-4-[3-(3-chloro-4-cyclopropyloxyphenyl)-1-pyrrolidin-1-ylpropyl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-4-[3-(3-chloro-4-cyclopropyloxyphenyl)-1-pyrrolidin-1-ylpropyl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide
PubChem CID134288373
Molecular FormulaC30H34Cl2N4O2
Molecular Weight553.53 g/mol
Exact Mass552.21
IUPAC Name(3R)-4-[3-(3-chloro-4-cyclopropyloxyphenyl)-1-pyrrolidin-1-ylpropyl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CN(c2ccc3cc(Cl)ccc3n2)CC1C(CCc1ccc(OC2CC2)c(Cl)c1)N1CCCC1
InChIInChI=1S/C30H34Cl2N4O2/c31-21-6-9-26-20(16-21)5-12-29(34-26)36-17-23(24(18-36)30(33)37)27(35-13-1-2-14-35)10-3-19-4-11-28(25(32)15-19)38-22-7-8-22/h4-6,9,11-12,15-16,22-24,27H,1-3,7-8,10,13-14,17-18H2,(H2,33,37)/t23?,24-,27?/m0/s1
InChIKeyUTQSPMSUNFFHQU-IDZWTHILSA-N
XLogP5.72
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-(3-chloro-4-cyclopropyloxyphenyl)-1-pyrrolidin-1-ylpropyl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-4-[3-(3-chloro-4-cyclopropyloxyphenyl)-1-pyrrolidin-1-ylpropyl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide (CID 134288373) is (3R)-4-[3-(3-chloro-4-cyclopropyloxyphenyl)-1-pyrrolidin-1-ylpropyl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-4-[3-(3-chloro-4-cyclopropyloxyphenyl)-1-pyrrolidin-1-ylpropyl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-4-[3-(3-chloro-4-cyclopropyloxyphenyl)-1-pyrrolidin-1-ylpropyl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide is NC(=O)[C@H]1CN(c2ccc3cc(Cl)ccc3n2)CC1C(CCc1ccc(OC2CC2)c(Cl)c1)N1CCCC1.
What is the InChIKey of (3R)-4-[3-(3-chloro-4-cyclopropyloxyphenyl)-1-pyrrolidin-1-ylpropyl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is UTQSPMSUNFFHQU-IDZWTHILSA-N. The full InChI is InChI=1S/C30H34Cl2N4O2/c31-21-6-9-26-20(16-21)5-12-29(34-26)36-17-23(24(18-36)30(33)37)27(35-13-1-2-14-35)10-3-19-4-11-28(25(32)15-19)38-22-7-8-22/h4-6,9,11-12,15-16,22-24,27H,1-3,7-8,10,13-14,17-18H2,(H2,33,37)/t23?,24-,27?/m0/s1.
What are the key properties of (3R)-4-[3-(3-chloro-4-cyclopropyloxyphenyl)-1-pyrrolidin-1-ylpropyl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide?
(3R)-4-[3-(3-chloro-4-cyclopropyloxyphenyl)-1-pyrrolidin-1-ylpropyl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 553.53 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[3-(3-chloro-4-cyclopropyloxyphenyl)-1-pyrrolidin-1-ylpropyl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134288373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).