N-[4-[[2,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride

C31H39ClN10O2 — CID 45263752

About N-[4-[[2,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride

N-[4-[[2,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride (PubChem CID 45263752) has the molecular formula C31H39ClN10O2 and a molecular weight of 619.17 g/mol. Its IUPAC name is N-[4-[[2,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[[2,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
• PubChem CID: 45263752
• Molecular Formula: C31H39ClN10O2
• Molecular Weight: 619.17 g/mol
• Exact Mass: 618.29
• IUPAC Name: N-[4-[[2,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
• SMILES: Cl.N[C@@H]1C[C@H](N)CN(c2cc(Nc3ccc(NC(=O)c4c[nH]c5ccccc5c4=O)cc3)cc(N3C[C@H](N)C[C@H](N)C3)n2)C1
• InChI: InChI=1S/C31H38N10O2.ClH/c32-18-9-19(33)15-40(14-18)28-11-24(12-29(39-28)41-16-20(34)10-21(35)17-41)37-22-5-7-23(8-6-22)38-31(43)26-13-36-27-4-2-1-3-25(27)30(26)42;/h1-8,11-13,18-21H,9-10,14-17,32-35H2,(H,36,42)(H,37,39)(H,38,43);1H/t18-,19+,20-,21+
• InChIKey: OPTDLYODOWDXKC-FZPKMPHISA-N
• XLogP: 2.07
• TPSA: 197.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.17
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride?

The IUPAC name of N-[4-[[2,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride (CID 45263752) is N-[4-[[2,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride.

What is the SMILES notation for N-[4-[[2,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride?

The canonical SMILES for N-[4-[[2,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride is Cl.N[C@@H]1C[C@H](N)CN(c2cc(Nc3ccc(NC(=O)c4c[nH]c5ccccc5c4=O)cc3)cc(N3C[C@H](N)C[C@H](N)C3)n2)C1.

What is the InChIKey of N-[4-[[2,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride?

The InChIKey is OPTDLYODOWDXKC-FZPKMPHISA-N. The full InChI is InChI=1S/C31H38N10O2.ClH/c32-18-9-19(33)15-40(14-18)28-11-24(12-29(39-28)41-16-20(34)10-21(35)17-41)37-22-5-7-23(8-6-22)38-31(43)26-13-36-27-4-2-1-3-25(27)30(26)42;/h1-8,11-13,18-21H,9-10,14-17,32-35H2,(H,36,42)(H,37,39)(H,38,43);1H/t18-,19+,20-,21+;.

What are the key properties of N-[4-[[2,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride?

N-[4-[[2,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride has a molecular weight of 619.17 g/mol, XLogP of 2.07, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 45263752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).