N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide

C26H22N6O3 — CID 66658376

IUPACN-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide
SMILESNc1nc2ccc(NC(=O)C(O)C(NC(=O)c3ccc4ccccc4n3)c3ccccc3)cc2[nH]1
InChIInChI=1S/C26H22N6O3/c27-26-30-19-13-11-17(14-21(19)31-26)28-25(35)23(33)22(16-7-2-1-3-8-16)32-24(34)20-12-10-15-6-4-5-9-18(15)29-20/h1-14,22-23,33H,(H,28,35)(H,32,34)(H3,27,30,31)
InChIKeyYHMPERQMERPSKX-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.16
Rot. Bonds6

About N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide

N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide (PubChem CID 66658376) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide
PubChem CID66658376
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC NameN-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide
SMILESNc1nc2ccc(NC(=O)C(O)C(NC(=O)c3ccc4ccccc4n3)c3ccccc3)cc2[nH]1
InChIInChI=1S/C26H22N6O3/c27-26-30-19-13-11-17(14-21(19)31-26)28-25(35)23(33)22(16-7-2-1-3-8-16)32-24(34)20-12-10-15-6-4-5-9-18(15)29-20/h1-14,22-23,33H,(H,28,35)(H,32,34)(H3,27,30,31)
InChIKeyYHMPERQMERPSKX-UHFFFAOYSA-N
XLogP3.16
TPSA146.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide?
The IUPAC name of N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide (CID 66658376) is N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide?
The canonical SMILES for N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide is Nc1nc2ccc(NC(=O)C(O)C(NC(=O)c3ccc4ccccc4n3)c3ccccc3)cc2[nH]1.
What is the InChIKey of N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide?
The InChIKey is YHMPERQMERPSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c27-26-30-19-13-11-17(14-21(19)31-26)28-25(35)23(33)22(16-7-2-1-3-8-16)32-24(34)20-12-10-15-6-4-5-9-18(15)29-20/h1-14,22-23,33H,(H,28,35)(H,32,34)(H3,27,30,31).
What are the key properties of N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide?
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide is sourced from PubChem (CID 66658376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).