(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C30H33ClN6O3 — CID 24996695

About (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 24996695) has the molecular formula C30H33ClN6O3 and a molecular weight of 561.09 g/mol. Its IUPAC name is (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• PubChem CID: 24996695
• Molecular Formula: C30H33ClN6O3
• Molecular Weight: 561.09 g/mol
• Exact Mass: 560.23
• IUPAC Name: (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• SMILES: O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncc(C5CC5)cn4)cc3)CC2)C1
• InChI: InChI=1S/C30H33ClN6O3/c31-26-15-24(5-8-27(26)38)34-30(40)22-9-10-35(18-22)19-28(39)37-13-11-36(12-14-37)25-6-3-21(4-7-25)29-32-16-23(17-33-29)20-1-2-20/h3-8,15-17,20,22,38H,1-2,9-14,18-19H2,(H,34,40)/t22-/m1/s1
• InChIKey: CLBWWPBOUSHLNV-JOCHJYFZSA-N
• XLogP: 3.99
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.09
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 24996695) is (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncc(C5CC5)cn4)cc3)CC2)C1.

What is the InChIKey of (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The InChIKey is CLBWWPBOUSHLNV-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H33ClN6O3/c31-26-15-24(5-8-27(26)38)34-30(40)22-9-10-35(18-22)19-28(39)37-13-11-36(12-14-37)25-6-3-21(4-7-25)29-32-16-23(17-33-29)20-1-2-20/h3-8,15-17,20,22,38H,1-2,9-14,18-19H2,(H,34,40)/t22-/m1/s1.

What are the key properties of (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 561.09 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 24996695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).