N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide;hydrochloride

C31H42ClN13O2 — CID 45263761

IUPACN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-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)c2ccc(C)nc21.Cl
InChIInChI=1S/C31H41N13O2.ClH/c1-3-42-16-25(26(45)24-9-4-17(2)36-27(24)42)28(46)37-22-5-7-23(8-6-22)38-29-39-30(43-12-18(32)10-19(33)13-43)41-31(40-29)44-14-20(34)11-21(35)15-44;/h4-9,16,18-21H,3,10-15,32-35H2,1-2H3,(H,37,46)(H,38,39,40,41);1H/t18-,19+,20-,21+;
InChIKeyJAODNHXACAGUNN-FZPKMPHISA-N
MW664.22 g/mol
LogP1.06
Rot. Bonds7

About N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-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-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide;hydrochloride (PubChem CID 45263761) has the molecular formula C31H42ClN13O2 and a molecular weight of 664.22 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-7-methyl-4-oxo-1,8-naphthyridine-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-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide;hydrochloride
PubChem CID45263761
Molecular FormulaC31H42ClN13O2
Molecular Weight664.22 g/mol
Exact Mass663.33
IUPAC NameN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-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)c2ccc(C)nc21.Cl
InChIInChI=1S/C31H41N13O2.ClH/c1-3-42-16-25(26(45)24-9-4-17(2)36-27(24)42)28(46)37-22-5-7-23(8-6-22)38-29-39-30(43-12-18(32)10-19(33)13-43)41-31(40-29)44-14-20(34)11-21(35)15-44;/h4-9,16,18-21H,3,10-15,32-35H2,1-2H3,(H,37,46)(H,38,39,40,41);1H/t18-,19+,20-,21+;
InChIKeyJAODNHXACAGUNN-FZPKMPHISA-N
XLogP1.06
TPSA225.25 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.22
LogP ≤ 51.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-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-7-methyl-4-oxo-1,8-naphthyridine-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-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide;hydrochloride (CID 45263761) is N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-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-7-methyl-4-oxo-1,8-naphthyridine-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-7-methyl-4-oxo-1,8-naphthyridine-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)c2ccc(C)nc21.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-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide;hydrochloride?
The InChIKey is JAODNHXACAGUNN-FZPKMPHISA-N. The full InChI is InChI=1S/C31H41N13O2.ClH/c1-3-42-16-25(26(45)24-9-4-17(2)36-27(24)42)28(46)37-22-5-7-23(8-6-22)38-29-39-30(43-12-18(32)10-19(33)13-43)41-31(40-29)44-14-20(34)11-21(35)15-44;/h4-9,16,18-21H,3,10-15,32-35H2,1-2H3,(H,37,46)(H,38,39,40,41);1H/t18-,19+,20-,21+;.
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-7-methyl-4-oxo-1,8-naphthyridine-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-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide;hydrochloride has a molecular weight of 664.22 g/mol, XLogP of 1.06, 7 rotatable bonds, 6 hydrogen bond donors, and 14 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-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 45263761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).