N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride

C36H48ClFN14O2 — CID 45263763

IUPACN-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride
SMILESCl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cn(C5CC5)c5cc(N6CCNCC6)c(F)cc5c4=O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C36H47FN14O2.ClH/c37-29-13-27-30(14-31(29)48-9-7-42-8-10-48)51(26-5-6-26)19-28(32(27)52)33(53)43-24-1-3-25(4-2-24)44-34-45-35(49-15-20(38)11-21(39)16-49)47-36(46-34)50-17-22(40)12-23(41)18-50;/h1-4,13-14,19-23,26,42H,5-12,15-18,38-41H2,(H,43,53)(H,44,45,46,47);1H/t20-,21+,22-,23+;
InChIKeyKVMGJWDEXQUXSQ-LANKVCEPSA-N
MW763.33 g/mol
LogP1.22
Rot. Bonds8

About N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride

N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride (PubChem CID 45263763) has the molecular formula C36H48ClFN14O2 and a molecular weight of 763.33 g/mol. Its IUPAC name is N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride
PubChem CID45263763
Molecular FormulaC36H48ClFN14O2
Molecular Weight763.33 g/mol
Exact Mass762.38
IUPAC NameN-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride
SMILESCl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cn(C5CC5)c5cc(N6CCNCC6)c(F)cc5c4=O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C36H47FN14O2.ClH/c37-29-13-27-30(14-31(29)48-9-7-42-8-10-48)51(26-5-6-26)19-28(32(27)52)33(53)43-24-1-3-25(4-2-24)44-34-45-35(49-15-20(38)11-21(39)16-49)47-36(46-34)50-17-22(40)12-23(41)18-50;/h1-4,13-14,19-23,26,42H,5-12,15-18,38-41H2,(H,43,53)(H,44,45,46,47);1H/t20-,21+,22-,23+;
InChIKeyKVMGJWDEXQUXSQ-LANKVCEPSA-N
XLogP1.22
TPSA227.63 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.33
LogP ≤ 51.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride?
The IUPAC name of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride (CID 45263763) is N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride is Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cn(C5CC5)c5cc(N6CCNCC6)c(F)cc5c4=O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride?
The InChIKey is KVMGJWDEXQUXSQ-LANKVCEPSA-N. The full InChI is InChI=1S/C36H47FN14O2.ClH/c37-29-13-27-30(14-31(29)48-9-7-42-8-10-48)51(26-5-6-26)19-28(32(27)52)33(53)43-24-1-3-25(4-2-24)44-34-45-35(49-15-20(38)11-21(39)16-49)47-36(46-34)50-17-22(40)12-23(41)18-50;/h1-4,13-14,19-23,26,42H,5-12,15-18,38-41H2,(H,43,53)(H,44,45,46,47);1H/t20-,21+,22-,23+;.
What are the key properties of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride?
N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride has a molecular weight of 763.33 g/mol, XLogP of 1.22, 8 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 45263763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).