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

C29H37ClN12O2 — CID 45266045

IUPACN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
SMILESCl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4c[nH]c5ccccc5c4=O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C29H36N12O2.ClH/c30-16-9-17(31)13-40(12-16)28-37-27(38-29(39-28)41-14-18(32)10-19(33)15-41)36-21-7-5-20(6-8-21)35-26(43)23-11-34-24-4-2-1-3-22(24)25(23)42;/h1-8,11,16-19H,9-10,12-15,30-33H2,(H,34,42)(H,35,43)(H,36,37,38,39);1H/t16-,17+,18-,19+;
InChIKeyDXTRYHWYTOMHEN-ZWYVCLANSA-N
MW621.15 g/mol
LogP0.86
Rot. Bonds6

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

N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride (PubChem CID 45266045) has the molecular formula C29H37ClN12O2 and a molecular weight of 621.15 g/mol. Its IUPAC name is N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
PubChem CID45266045
Molecular FormulaC29H37ClN12O2
Molecular Weight621.15 g/mol
Exact Mass620.29
IUPAC NameN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
SMILESCl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4c[nH]c5ccccc5c4=O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C29H36N12O2.ClH/c30-16-9-17(31)13-40(12-16)28-37-27(38-29(39-28)41-14-18(32)10-19(33)15-41)36-21-7-5-20(6-8-21)35-26(43)23-11-34-24-4-2-1-3-22(24)25(23)42;/h1-8,11,16-19H,9-10,12-15,30-33H2,(H,34,42)(H,35,43)(H,36,37,38,39);1H/t16-,17+,18-,19+;
InChIKeyDXTRYHWYTOMHEN-ZWYVCLANSA-N
XLogP0.86
TPSA223.22 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.15
LogP ≤ 50.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride?
The IUPAC name of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride (CID 45266045) is N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride is Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4c[nH]c5ccccc5c4=O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride?
The InChIKey is DXTRYHWYTOMHEN-ZWYVCLANSA-N. The full InChI is InChI=1S/C29H36N12O2.ClH/c30-16-9-17(31)13-40(12-16)28-37-27(38-29(39-28)41-14-18(32)10-19(33)15-41)36-21-7-5-20(6-8-21)35-26(43)23-11-34-24-4-2-1-3-22(24)25(23)42;/h1-8,11,16-19H,9-10,12-15,30-33H2,(H,34,42)(H,35,43)(H,36,37,38,39);1H/t16-,17+,18-,19+;.
What are the key properties of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride?
N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride has a molecular weight of 621.15 g/mol, XLogP of 0.86, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 45266045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).