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

C38H52ClFN14O2 — CID 45263776

IUPACN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxamide;hydrochloride
SMILESCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(Nc4nc(N5C[C@H](N)C[C@H](N)C5)nc(N5C[C@H](N)C[C@H](N)C5)n4)cc2)cn3C2CC2)CC1.Cl
InChIInChI=1S/C38H51FN14O2.ClH/c1-2-49-9-11-50(12-10-49)33-16-32-29(15-31(33)39)34(54)30(21-53(32)28-7-8-28)35(55)44-26-3-5-27(6-4-26)45-36-46-37(51-17-22(40)13-23(41)18-51)48-38(47-36)52-19-24(42)14-25(43)20-52;/h3-6,15-16,21-25,28H,2,7-14,17-20,40-43H2,1H3,(H,44,55)(H,45,46,47,48);1H/t22-,23+,24-,25+;
InChIKeyTWVAHRLUPPZNOM-YACYNTSGSA-N
MW791.38 g/mol
LogP1.95
Rot. Bonds9

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

N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxamide;hydrochloride (PubChem CID 45263776) has the molecular formula C38H52ClFN14O2 and a molecular weight of 791.38 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-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-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-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxamide;hydrochloride
PubChem CID45263776
Molecular FormulaC38H52ClFN14O2
Molecular Weight791.38 g/mol
Exact Mass790.41
IUPAC NameN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxamide;hydrochloride
SMILESCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(Nc4nc(N5C[C@H](N)C[C@H](N)C5)nc(N5C[C@H](N)C[C@H](N)C5)n4)cc2)cn3C2CC2)CC1.Cl
InChIInChI=1S/C38H51FN14O2.ClH/c1-2-49-9-11-50(12-10-49)33-16-32-29(15-31(33)39)34(54)30(21-53(32)28-7-8-28)35(55)44-26-3-5-27(6-4-26)45-36-46-37(51-17-22(40)13-23(41)18-51)48-38(47-36)52-19-24(42)14-25(43)20-52;/h3-6,15-16,21-25,28H,2,7-14,17-20,40-43H2,1H3,(H,44,55)(H,45,46,47,48);1H/t22-,23+,24-,25+;
InChIKeyTWVAHRLUPPZNOM-YACYNTSGSA-N
XLogP1.95
TPSA218.84 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.38
LogP ≤ 51.95
H-Bond Donors ≤ 56
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-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-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-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-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-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxamide;hydrochloride (CID 45263776) is N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-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-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-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-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxamide;hydrochloride is CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(Nc4nc(N5C[C@H](N)C[C@H](N)C5)nc(N5C[C@H](N)C[C@H](N)C5)n4)cc2)cn3C2CC2)CC1.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-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxamide;hydrochloride?
The InChIKey is TWVAHRLUPPZNOM-YACYNTSGSA-N. The full InChI is InChI=1S/C38H51FN14O2.ClH/c1-2-49-9-11-50(12-10-49)33-16-32-29(15-31(33)39)34(54)30(21-53(32)28-7-8-28)35(55)44-26-3-5-27(6-4-26)45-36-46-37(51-17-22(40)13-23(41)18-51)48-38(47-36)52-19-24(42)14-25(43)20-52;/h3-6,15-16,21-25,28H,2,7-14,17-20,40-43H2,1H3,(H,44,55)(H,45,46,47,48);1H/t22-,23+,24-,25+;.
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-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxamide;hydrochloride?
N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxamide;hydrochloride has a molecular weight of 791.38 g/mol, XLogP of 1.95, 9 rotatable bonds, 6 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-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 45263776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).