carbamoyl 7-[(2,6-dichloro-4-pyridinyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalene-2-sulfonate

C25H32Cl2N6O5S — CID 91265409

About carbamoyl 7-[(2,6-dichloro-4-pyridinyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalene-2-sulfonate

carbamoyl 7-[(2,6-dichloro-4-pyridinyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalene-2-sulfonate (PubChem CID 91265409) has the molecular formula C25H32Cl2N6O5S and a molecular weight of 599.54 g/mol. Its IUPAC name is carbamoyl 7-[(2,6-dichloro-4-pyridinyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalene-2-sulfonate.

Molecular Properties

• Compound Name: carbamoyl 7-[(2,6-dichloro-4-pyridinyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalene-2-sulfonate
• PubChem CID: 91265409
• Molecular Formula: C25H32Cl2N6O5S
• Molecular Weight: 599.54 g/mol
• Exact Mass: 598.15
• IUPAC Name: carbamoyl 7-[(2,6-dichloro-4-pyridinyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalene-2-sulfonate
• SMILES: CN1CCN(CCCN(C(=O)Nc2cc(Cl)nc(Cl)c2)C2CCc3ccc(S(=O)(=O)OC(N)=O)cc3C2)CC1
• InChI: InChI=1S/C25H32Cl2N6O5S/c1-31-9-11-32(12-10-31)7-2-8-33(25(35)29-19-15-22(26)30-23(27)16-19)20-5-3-17-4-6-21(14-18(17)13-20)39(36,37)38-24(28)34/h4,6,14-16,20H,2-3,5,7-13H2,1H3,(H2,28,34)(H,29,30,35)
• InChIKey: QRPQNEATEVJVOR-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 138.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.54
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl 7-[(2,6-dichloro-4-pyridinyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalene-2-sulfonate?

The IUPAC name of carbamoyl 7-[(2,6-dichloro-4-pyridinyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalene-2-sulfonate (CID 91265409) is carbamoyl 7-[(2,6-dichloro-4-pyridinyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalene-2-sulfonate.

What is the SMILES notation for carbamoyl 7-[(2,6-dichloro-4-pyridinyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalene-2-sulfonate?

The canonical SMILES for carbamoyl 7-[(2,6-dichloro-4-pyridinyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalene-2-sulfonate is CN1CCN(CCCN(C(=O)Nc2cc(Cl)nc(Cl)c2)C2CCc3ccc(S(=O)(=O)OC(N)=O)cc3C2)CC1.

What is the InChIKey of carbamoyl 7-[(2,6-dichloro-4-pyridinyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalene-2-sulfonate?

The InChIKey is QRPQNEATEVJVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N6O5S/c1-31-9-11-32(12-10-31)7-2-8-33(25(35)29-19-15-22(26)30-23(27)16-19)20-5-3-17-4-6-21(14-18(17)13-20)39(36,37)38-24(28)34/h4,6,14-16,20H,2-3,5,7-13H2,1H3,(H2,28,34)(H,29,30,35).

What are the key properties of carbamoyl 7-[(2,6-dichloro-4-pyridinyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalene-2-sulfonate?

carbamoyl 7-[(2,6-dichloro-4-pyridinyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalene-2-sulfonate has a molecular weight of 599.54 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 7-[(2,6-dichloro-4-pyridinyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalene-2-sulfonate is sourced from PubChem (CID 91265409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).