N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide

C31H41Cl2N5O4 — CID 59505027

About N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide

N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide (PubChem CID 59505027) has the molecular formula C31H41Cl2N5O4 and a molecular weight of 618.61 g/mol. Its IUPAC name is N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide
• PubChem CID: 59505027
• Molecular Formula: C31H41Cl2N5O4
• Molecular Weight: 618.61 g/mol
• Exact Mass: 617.25
• IUPAC Name: N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide
• SMILES: C[C@H](COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CC(C)(O)C2)CC1)N1CCCC1
• InChI: InChI=1S/C31H41Cl2N5O4/c1-21(36-12-3-4-13-36)18-42-27-6-5-11-34-28(27)22-9-14-37(15-10-22)29(39)26(16-23-7-8-24(32)17-25(23)33)35-30(40)38-19-31(2,41)20-38/h5-8,11,17,21-22,26,41H,3-4,9-10,12-16,18-20H2,1-2H3,(H,35,40)/t21-,26-/m1/s1
• InChIKey: ZFVKRCILNYUFKS-QFQXNSOFSA-N
• XLogP: 4.34
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.61
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide?

The IUPAC name of N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide (CID 59505027) is N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide?

The canonical SMILES for N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide is C[C@H](COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CC(C)(O)C2)CC1)N1CCCC1.

What is the InChIKey of N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide?

The InChIKey is ZFVKRCILNYUFKS-QFQXNSOFSA-N. The full InChI is InChI=1S/C31H41Cl2N5O4/c1-21(36-12-3-4-13-36)18-42-27-6-5-11-34-28(27)22-9-14-37(15-10-22)29(39)26(16-23-7-8-24(32)17-25(23)33)35-30(40)38-19-31(2,41)20-38/h5-8,11,17,21-22,26,41H,3-4,9-10,12-16,18-20H2,1-2H3,(H,35,40)/t21-,26-/m1/s1.

What are the key properties of N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide?

N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide has a molecular weight of 618.61 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide is sourced from PubChem (CID 59505027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).