(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide

C30H34Cl2N4O3 — CID 118058492

About (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide

(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide (PubChem CID 118058492) has the molecular formula C30H34Cl2N4O3 and a molecular weight of 569.53 g/mol. Its IUPAC name is (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide
• PubChem CID: 118058492
• Molecular Formula: C30H34Cl2N4O3
• Molecular Weight: 569.53 g/mol
• Exact Mass: 568.20
• IUPAC Name: (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)[C@@H]1CCN(c2ccc3cc(Cl)ccc3n2)C1
• InChI: InChI=1S/C30H34Cl2N4O3/c31-22-5-8-25-19(15-22)4-10-28(33-25)36-14-11-21(17-36)30(38)34-26(18-35-12-1-2-13-35)29(37)20-3-9-27(24(32)16-20)39-23-6-7-23/h3-5,8-10,15-16,21,23,26,29,37H,1-2,6-7,11-14,17-18H2,(H,34,38)/t21-,26-,29-/m1/s1
• InChIKey: RNCOBQZAIGJIFP-KFACBJOOSA-N
• XLogP: 5.22
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.53
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide (CID 118058492) is (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)[C@@H]1CCN(c2ccc3cc(Cl)ccc3n2)C1.

What is the InChIKey of (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide?

The InChIKey is RNCOBQZAIGJIFP-KFACBJOOSA-N. The full InChI is InChI=1S/C30H34Cl2N4O3/c31-22-5-8-25-19(15-22)4-10-28(33-25)36-14-11-21(17-36)30(38)34-26(18-35-12-1-2-13-35)29(37)20-3-9-27(24(32)16-20)39-23-6-7-23/h3-5,8-10,15-16,21,23,26,29,37H,1-2,6-7,11-14,17-18H2,(H,34,38)/t21-,26-,29-/m1/s1.

What are the key properties of (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide?

(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 569.53 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 118058492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).