2-hydroxy-1-[(2R,6S)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one

C31H31N5O3 — CID 140791780

About 2-hydroxy-1-[(2R,6S)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one

2-hydroxy-1-[(2R,6S)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one (PubChem CID 140791780) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-hydroxy-1-[(2R,6S)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-hydroxy-1-[(2R,6S)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one
• PubChem CID: 140791780
• Molecular Formula: C31H31N5O3
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.24
• IUPAC Name: 2-hydroxy-1-[(2R,6S)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one
• SMILES: [C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5C[C@@H](C)N(C(=O)C(C)O)[C@@H](C)C5)nc4)cnc23)cc1
• InChI: InChI=1S/C31H31N5O3/c1-19-17-35(18-20(2)36(19)31(38)21(3)37)28-14-11-23(15-33-28)27-16-34-29-25(7-6-8-26(29)30(27)39-5)22-9-12-24(32-4)13-10-22/h6-16,19-21,37H,17-18H2,1-3,5H3/t19-,20+,21?
• InChIKey: PJRVOOCMZXYVLV-WCRBZPEASA-N
• XLogP: 5.33
• TPSA: 83.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(2R,6S)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one?

The IUPAC name of 2-hydroxy-1-[(2R,6S)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one (CID 140791780) is 2-hydroxy-1-[(2R,6S)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one.

What is the SMILES notation for 2-hydroxy-1-[(2R,6S)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one?

The canonical SMILES for 2-hydroxy-1-[(2R,6S)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one is [C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5C[C@@H](C)N(C(=O)C(C)O)[C@@H](C)C5)nc4)cnc23)cc1.

What is the InChIKey of 2-hydroxy-1-[(2R,6S)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one?

The InChIKey is PJRVOOCMZXYVLV-WCRBZPEASA-N. The full InChI is InChI=1S/C31H31N5O3/c1-19-17-35(18-20(2)36(19)31(38)21(3)37)28-14-11-23(15-33-28)27-16-34-29-25(7-6-8-26(29)30(27)39-5)22-9-12-24(32-4)13-10-22/h6-16,19-21,37H,17-18H2,1-3,5H3/t19-,20+,21?.

What are the key properties of 2-hydroxy-1-[(2R,6S)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one?

2-hydroxy-1-[(2R,6S)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one has a molecular weight of 521.62 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-1-[(2R,6S)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 140791780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).