1-hydroxy-N-[4-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-[3-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-propan-2-ylamino]propyl]amino]butyl]-6-oxo-N-[3-[(2-oxo-1H-quinolin-1-ium-8-yl)amino]propyl]pyridine-2-carboxamide

C42H49N6O10+ — CID 163478203

IUPAC1-hydroxy-N-[4-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-[3-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-propan-2-ylamino]propyl]amino]butyl]-6-oxo-N-[3-[(2-oxo-1H-quinolin-1-ium-8-yl)amino]propyl]pyridine-2-carboxamide
SMILESCC(C)N(CCCN(CCCCN(CCCNc1cccc2c1[NH2+]C(=O)C=C2)C(=O)c1cccc(=O)n1O)C(=O)C1=CC=CC(=O)C1O)C(=O)C1=CC=CC(=O)C1O
InChIInChI=1S/C42H48N6O10/c1-27(2)47(41(56)30-13-7-17-34(50)39(30)54)26-10-25-45(40(55)29-12-6-16-33(49)38(29)53)22-3-4-23-46(42(57)32-15-8-18-36(52)48(32)58)24-9-21-43-31-14-5-11-28-19-20-35(51)44-37(28)31/h5-8,11-20,27,38-39,43,53-54,58H,3-4,9-10,21-26H2,1-2H3,(H,44,51)/p+1
InChIKeyCCGMOOSWSGZYRE-UHFFFAOYSA-O
MW797.89 g/mol
LogP0.87
Rot. Bonds18

About 1-hydroxy-N-[4-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-[3-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-propan-2-ylamino]propyl]amino]butyl]-6-oxo-N-[3-[(2-oxo-1H-quinolin-1-ium-8-yl)amino]propyl]pyridine-2-carboxamide

1-hydroxy-N-[4-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-[3-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-propan-2-ylamino]propyl]amino]butyl]-6-oxo-N-[3-[(2-oxo-1H-quinolin-1-ium-8-yl)amino]propyl]pyridine-2-carboxamide (PubChem CID 163478203) has the molecular formula C42H49N6O10+ and a molecular weight of 797.89 g/mol. Its IUPAC name is 1-hydroxy-N-[4-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-[3-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-propan-2-ylamino]propyl]amino]butyl]-6-oxo-N-[3-[(2-oxo-1H-quinolin-1-ium-8-yl)amino]propyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name1-hydroxy-N-[4-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-[3-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-propan-2-ylamino]propyl]amino]butyl]-6-oxo-N-[3-[(2-oxo-1H-quinolin-1-ium-8-yl)amino]propyl]pyridine-2-carboxamide
PubChem CID163478203
Molecular FormulaC42H49N6O10+
Molecular Weight797.89 g/mol
Exact Mass797.35
IUPAC Name1-hydroxy-N-[4-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-[3-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-propan-2-ylamino]propyl]amino]butyl]-6-oxo-N-[3-[(2-oxo-1H-quinolin-1-ium-8-yl)amino]propyl]pyridine-2-carboxamide
SMILESCC(C)N(CCCN(CCCCN(CCCNc1cccc2c1[NH2+]C(=O)C=C2)C(=O)c1cccc(=O)n1O)C(=O)C1=CC=CC(=O)C1O)C(=O)C1=CC=CC(=O)C1O
InChIInChI=1S/C42H48N6O10/c1-27(2)47(41(56)30-13-7-17-34(50)39(30)54)26-10-25-45(40(55)29-12-6-16-33(49)38(29)53)22-3-4-23-46(42(57)32-15-8-18-36(52)48(32)58)24-9-21-43-31-14-5-11-28-19-20-35(51)44-37(28)31/h5-8,11-20,27,38-39,43,53-54,58H,3-4,9-10,21-26H2,1-2H3,(H,44,51)/p+1
InChIKeyCCGMOOSWSGZYRE-UHFFFAOYSA-O
XLogP0.87
TPSA223.47 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.89
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze 1-hydroxy-N-[4-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-[3-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-propan-2-ylamino]propyl]amino]butyl]-6-oxo-N-[3-[(2-oxo-1H-quinolin-1-ium-8-yl)amino]propyl]pyridine-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-[4-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-[3-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-propan-2-ylamino]propyl]amino]butyl]-6-oxo-N-[3-[(2-oxo-1H-quinolin-1-ium-8-yl)amino]propyl]pyridine-2-carboxamide?
The IUPAC name of 1-hydroxy-N-[4-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-[3-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-propan-2-ylamino]propyl]amino]butyl]-6-oxo-N-[3-[(2-oxo-1H-quinolin-1-ium-8-yl)amino]propyl]pyridine-2-carboxamide (CID 163478203) is 1-hydroxy-N-[4-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-[3-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-propan-2-ylamino]propyl]amino]butyl]-6-oxo-N-[3-[(2-oxo-1H-quinolin-1-ium-8-yl)amino]propyl]pyridine-2-carboxamide.
What is the SMILES notation for 1-hydroxy-N-[4-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-[3-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-propan-2-ylamino]propyl]amino]butyl]-6-oxo-N-[3-[(2-oxo-1H-quinolin-1-ium-8-yl)amino]propyl]pyridine-2-carboxamide?
The canonical SMILES for 1-hydroxy-N-[4-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-[3-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-propan-2-ylamino]propyl]amino]butyl]-6-oxo-N-[3-[(2-oxo-1H-quinolin-1-ium-8-yl)amino]propyl]pyridine-2-carboxamide is CC(C)N(CCCN(CCCCN(CCCNc1cccc2c1[NH2+]C(=O)C=C2)C(=O)c1cccc(=O)n1O)C(=O)C1=CC=CC(=O)C1O)C(=O)C1=CC=CC(=O)C1O.
What is the InChIKey of 1-hydroxy-N-[4-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-[3-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-propan-2-ylamino]propyl]amino]butyl]-6-oxo-N-[3-[(2-oxo-1H-quinolin-1-ium-8-yl)amino]propyl]pyridine-2-carboxamide?
The InChIKey is CCGMOOSWSGZYRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H48N6O10/c1-27(2)47(41(56)30-13-7-17-34(50)39(30)54)26-10-25-45(40(55)29-12-6-16-33(49)38(29)53)22-3-4-23-46(42(57)32-15-8-18-36(52)48(32)58)24-9-21-43-31-14-5-11-28-19-20-35(51)44-37(28)31/h5-8,11-20,27,38-39,43,53-54,58H,3-4,9-10,21-26H2,1-2H3,(H,44,51)/p+1.
What are the key properties of 1-hydroxy-N-[4-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-[3-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-propan-2-ylamino]propyl]amino]butyl]-6-oxo-N-[3-[(2-oxo-1H-quinolin-1-ium-8-yl)amino]propyl]pyridine-2-carboxamide?
1-hydroxy-N-[4-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-[3-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-propan-2-ylamino]propyl]amino]butyl]-6-oxo-N-[3-[(2-oxo-1H-quinolin-1-ium-8-yl)amino]propyl]pyridine-2-carboxamide has a molecular weight of 797.89 g/mol, XLogP of 0.87, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-[4-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-[3-[(6-hydroxy-5-oxocyclohexa-1,3-diene-1-carbonyl)-propan-2-ylamino]propyl]amino]butyl]-6-oxo-N-[3-[(2-oxo-1H-quinolin-1-ium-8-yl)amino]propyl]pyridine-2-carboxamide is sourced from PubChem (CID 163478203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).