5-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid

C43H37N5O6 — CID 162206720

About 5-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid

5-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 162206720) has the molecular formula C43H37N5O6 and a molecular weight of 719.80 g/mol. Its IUPAC name is 5-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 162206720
• Molecular Formula: C43H37N5O6
• Molecular Weight: 719.80 g/mol
• Exact Mass: 719.27
• IUPAC Name: 5-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid
• SMILES: Cc1cc2c(-c3ccc(C(=O)Nc4ccc(NCCN(Cc5ccccn5)Cc5ccccn5)cc4)cc3C(=O)O)c3cc(C)c(=O)cc-3oc2cc1O
• InChI: InChI=1S/C43H37N5O6/c1-26-19-35-39(22-37(26)49)54-40-23-38(50)27(2)20-36(40)41(35)33-14-9-28(21-34(33)43(52)53)42(51)47-30-12-10-29(11-13-30)46-17-18-48(24-31-7-3-5-15-44-31)25-32-8-4-6-16-45-32/h3-16,19-23,46,49H,17-18,24-25H2,1-2H3,(H,47,51)(H,52,53)
• InChIKey: NPVHUDMDJSVMHC-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 157.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.80
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid (CID 162206720) is 5-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid is Cc1cc2c(-c3ccc(C(=O)Nc4ccc(NCCN(Cc5ccccn5)Cc5ccccn5)cc4)cc3C(=O)O)c3cc(C)c(=O)cc-3oc2cc1O.

What is the InChIKey of 5-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is NPVHUDMDJSVMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N5O6/c1-26-19-35-39(22-37(26)49)54-40-23-38(50)27(2)20-36(40)41(35)33-14-9-28(21-34(33)43(52)53)42(51)47-30-12-10-29(11-13-30)46-17-18-48(24-31-7-3-5-15-44-31)25-32-8-4-6-16-45-32/h3-16,19-23,46,49H,17-18,24-25H2,1-2H3,(H,47,51)(H,52,53).

What are the key properties of 5-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid?

5-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 719.80 g/mol, XLogP of 7.74, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 162206720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).