1-N-[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-[2-[methyl-[2-[2-[2-[2-(pyridine-3-carbonylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]benzene-1,3-dicarboxamide

C52H64N8O7 — CID 123225353

About 1-N-[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-[2-[methyl-[2-[2-[2-[2-(pyridine-3-carbonylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]benzene-1,3-dicarboxamide

1-N-[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-[2-[methyl-[2-[2-[2-[2-(pyridine-3-carbonylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]benzene-1,3-dicarboxamide (PubChem CID 123225353) has the molecular formula C52H64N8O7 and a molecular weight of 913.13 g/mol. Its IUPAC name is 1-N-[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-[2-[methyl-[2-[2-[2-[2-(pyridine-3-carbonylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-[2-[methyl-[2-[2-[2-[2-(pyridine-3-carbonylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]benzene-1,3-dicarboxamide
• PubChem CID: 123225353
• Molecular Formula: C52H64N8O7
• Molecular Weight: 913.13 g/mol
• Exact Mass: 912.49
• IUPAC Name: 1-N-[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-[2-[methyl-[2-[2-[2-[2-(pyridine-3-carbonylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]benzene-1,3-dicarboxamide
• SMILES: CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN(C)CCOCCOCCOCCNC(=O)c3cccnc3)c2)c(-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1
• InChI: InChI=1S/C52H64N8O7/c1-5-60(6-2)43-19-20-47(45(36-43)48-35-40(21-23-54-48)51(63)56-46-18-10-13-38-12-7-8-17-44(38)46)57-50(62)39-14-9-15-41(34-39)52(64)59(4)26-25-58(3)27-29-66-31-33-67-32-30-65-28-24-55-49(61)42-16-11-22-53-37-42/h7-9,11-12,14-17,19-23,34-37,46H,5-6,10,13,18,24-33H2,1-4H3,(H,55,61)(H,56,63)(H,57,62)
• InChIKey: VEPWDQYTYCYHJK-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 167.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.13
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-[2-[methyl-[2-[2-[2-[2-(pyridine-3-carbonylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-[2-[methyl-[2-[2-[2-[2-(pyridine-3-carbonylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]benzene-1,3-dicarboxamide (CID 123225353) is 1-N-[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-[2-[methyl-[2-[2-[2-[2-(pyridine-3-carbonylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-[2-[methyl-[2-[2-[2-[2-(pyridine-3-carbonylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-[2-[methyl-[2-[2-[2-[2-(pyridine-3-carbonylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]benzene-1,3-dicarboxamide is CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN(C)CCOCCOCCOCCNC(=O)c3cccnc3)c2)c(-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1.

What is the InChIKey of 1-N-[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-[2-[methyl-[2-[2-[2-[2-(pyridine-3-carbonylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]benzene-1,3-dicarboxamide?

The InChIKey is VEPWDQYTYCYHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64N8O7/c1-5-60(6-2)43-19-20-47(45(36-43)48-35-40(21-23-54-48)51(63)56-46-18-10-13-38-12-7-8-17-44(38)46)57-50(62)39-14-9-15-41(34-39)52(64)59(4)26-25-58(3)27-29-66-31-33-67-32-30-65-28-24-55-49(61)42-16-11-22-53-37-42/h7-9,11-12,14-17,19-23,34-37,46H,5-6,10,13,18,24-33H2,1-4H3,(H,55,61)(H,56,63)(H,57,62).

What are the key properties of 1-N-[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-[2-[methyl-[2-[2-[2-[2-(pyridine-3-carbonylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]benzene-1,3-dicarboxamide?

1-N-[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-[2-[methyl-[2-[2-[2-[2-(pyridine-3-carbonylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]benzene-1,3-dicarboxamide has a molecular weight of 913.13 g/mol, XLogP of 6.53, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-[2-[methyl-[2-[2-[2-[2-(pyridine-3-carbonylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 123225353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).