6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-2-[4-(morpholine-4-carbonyl)anilino]-6-oxo-4-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

C37H38N4O5 — CID 174725536

About 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-2-[4-(morpholine-4-carbonyl)anilino]-6-oxo-4-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-2-[4-(morpholine-4-carbonyl)anilino]-6-oxo-4-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (PubChem CID 174725536) has the molecular formula C37H38N4O5 and a molecular weight of 618.73 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-2-[4-(morpholine-4-carbonyl)anilino]-6-oxo-4-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-2-[4-(morpholine-4-carbonyl)anilino]-6-oxo-4-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
• PubChem CID: 174725536
• Molecular Formula: C37H38N4O5
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.28
• IUPAC Name: 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-2-[4-(morpholine-4-carbonyl)anilino]-6-oxo-4-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
• SMILES: Cn1c(Nc2ccc(C(=O)N3CCOCC3)cc2)cc(-c2cccc(N3CCc4cc(C5CC5)ccc4C3C=O)c2CO)cc1=O
• InChI: InChI=1S/C37H38N4O5/c1-39-35(38-29-10-7-25(8-11-29)37(45)40-15-17-46-18-16-40)20-28(21-36(39)44)30-3-2-4-33(32(30)22-42)41-14-13-27-19-26(24-5-6-24)9-12-31(27)34(41)23-43/h2-4,7-12,19-21,23-24,34,38,42H,5-6,13-18,22H2,1H3
• InChIKey: AMYGAMGARBENEP-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-2-[4-(morpholine-4-carbonyl)anilino]-6-oxo-4-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?

The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-2-[4-(morpholine-4-carbonyl)anilino]-6-oxo-4-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (CID 174725536) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-2-[4-(morpholine-4-carbonyl)anilino]-6-oxo-4-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.

What is the SMILES notation for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-2-[4-(morpholine-4-carbonyl)anilino]-6-oxo-4-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?

The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-2-[4-(morpholine-4-carbonyl)anilino]-6-oxo-4-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is Cn1c(Nc2ccc(C(=O)N3CCOCC3)cc2)cc(-c2cccc(N3CCc4cc(C5CC5)ccc4C3C=O)c2CO)cc1=O.

What is the InChIKey of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-2-[4-(morpholine-4-carbonyl)anilino]-6-oxo-4-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?

The InChIKey is AMYGAMGARBENEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O5/c1-39-35(38-29-10-7-25(8-11-29)37(45)40-15-17-46-18-16-40)20-28(21-36(39)44)30-3-2-4-33(32(30)22-42)41-14-13-27-19-26(24-5-6-24)9-12-31(27)34(41)23-43/h2-4,7-12,19-21,23-24,34,38,42H,5-6,13-18,22H2,1H3.

What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-2-[4-(morpholine-4-carbonyl)anilino]-6-oxo-4-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-2-[4-(morpholine-4-carbonyl)anilino]-6-oxo-4-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde has a molecular weight of 618.73 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-2-[4-(morpholine-4-carbonyl)anilino]-6-oxo-4-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 174725536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).