6-methoxy-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C27H34N6O4 — CID 155158143

About 6-methoxy-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

6-methoxy-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 155158143) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is 6-methoxy-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: 6-methoxy-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 155158143
• Molecular Formula: C27H34N6O4
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.26
• IUPAC Name: 6-methoxy-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: CCCC/C=N/N=C/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(=O)N2CCOCC2)C3)n1
• InChI: InChI=1S/C27H34N6O4/c1-3-4-5-10-28-29-18-22-7-6-8-25(30-22)31-26(34)23-16-21-19-33(11-9-20(21)17-24(23)36-2)27(35)32-12-14-37-15-13-32/h6-8,10,16-18H,3-5,9,11-15,19H2,1-2H3,(H,30,31,34)/b28-10+,29-18+
• InChIKey: PIIZQEXKTKODDW-XEYCASGISA-N
• XLogP: 3.75
• TPSA: 108.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The IUPAC name of 6-methoxy-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 155158143) is 6-methoxy-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for 6-methoxy-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The canonical SMILES for 6-methoxy-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is CCCC/C=N/N=C/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(=O)N2CCOCC2)C3)n1.

What is the InChIKey of 6-methoxy-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The InChIKey is PIIZQEXKTKODDW-XEYCASGISA-N. The full InChI is InChI=1S/C27H34N6O4/c1-3-4-5-10-28-29-18-22-7-6-8-25(30-22)31-26(34)23-16-21-19-33(11-9-20(21)17-24(23)36-2)27(35)32-12-14-37-15-13-32/h6-8,10,16-18H,3-5,9,11-15,19H2,1-2H3,(H,30,31,34)/b28-10+,29-18+.

What are the key properties of 6-methoxy-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

6-methoxy-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 155158143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).