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

C35H48ClFN14O2 — CID 45263759

IUPACN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride
SMILESCCn1cc(C(=O)Nc2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2)c(=O)c2cc(F)c(N3CCNCC3)cc21.Cl
InChIInChI=1S/C35H47FN14O2.ClH/c1-2-47-19-27(31(51)26-13-28(36)30(14-29(26)47)48-9-7-41-8-10-48)32(52)42-24-3-5-25(6-4-24)43-33-44-34(49-15-20(37)11-21(38)16-49)46-35(45-33)50-17-22(39)12-23(40)18-50;/h3-6,13-14,19-23,41H,2,7-12,15-18,37-40H2,1H3,(H,42,52)(H,43,44,45,46);1H/t20-,21+,22-,23+;
InChIKeyGUIXCXDJRKDMJR-LANKVCEPSA-N
MW751.32 g/mol
LogP0.90
Rot. Bonds8

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

N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride (PubChem CID 45263759) has the molecular formula C35H48ClFN14O2 and a molecular weight of 751.32 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]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-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]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride
PubChem CID45263759
Molecular FormulaC35H48ClFN14O2
Molecular Weight751.32 g/mol
Exact Mass750.38
IUPAC NameN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride
SMILESCCn1cc(C(=O)Nc2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2)c(=O)c2cc(F)c(N3CCNCC3)cc21.Cl
InChIInChI=1S/C35H47FN14O2.ClH/c1-2-47-19-27(31(51)26-13-28(36)30(14-29(26)47)48-9-7-41-8-10-48)32(52)42-24-3-5-25(6-4-24)43-33-44-34(49-15-20(37)11-21(38)16-49)46-35(45-33)50-17-22(39)12-23(40)18-50;/h3-6,13-14,19-23,41H,2,7-12,15-18,37-40H2,1H3,(H,42,52)(H,43,44,45,46);1H/t20-,21+,22-,23+;
InChIKeyGUIXCXDJRKDMJR-LANKVCEPSA-N
XLogP0.90
TPSA227.63 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.32
LogP ≤ 50.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-ethyl-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[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-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]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride (CID 45263759) is N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-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]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-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]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride is CCn1cc(C(=O)Nc2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2)c(=O)c2cc(F)c(N3CCNCC3)cc21.Cl.
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]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride?
The InChIKey is GUIXCXDJRKDMJR-LANKVCEPSA-N. The full InChI is InChI=1S/C35H47FN14O2.ClH/c1-2-47-19-27(31(51)26-13-28(36)30(14-29(26)47)48-9-7-41-8-10-48)32(52)42-24-3-5-25(6-4-24)43-33-44-34(49-15-20(37)11-21(38)16-49)46-35(45-33)50-17-22(39)12-23(40)18-50;/h3-6,13-14,19-23,41H,2,7-12,15-18,37-40H2,1H3,(H,42,52)(H,43,44,45,46);1H/t20-,21+,22-,23+;.
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]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride?
N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride has a molecular weight of 751.32 g/mol, XLogP of 0.90, 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[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 45263759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).