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

C29H36Cl2N12O2 — CID 45266046

IUPACN-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chlorophenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
SMILESCl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4c[nH]c5ccccc5c4=O)c(Cl)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C29H35ClN12O2.ClH/c30-22-9-19(5-6-24(22)37-26(44)21-10-35-23-4-2-1-3-20(23)25(21)43)36-27-38-28(41-11-15(31)7-16(32)12-41)40-29(39-27)42-13-17(33)8-18(34)14-42;/h1-6,9-10,15-18H,7-8,11-14,31-34H2,(H,35,43)(H,37,44)(H,36,38,39,40);1H/t15-,16+,17-,18+;
InChIKeyXJWJXRJSAVQBOS-IGNMZOCRSA-N
MW655.60 g/mol
LogP1.51
Rot. Bonds6

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

N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chlorophenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride (PubChem CID 45266046) has the molecular formula C29H36Cl2N12O2 and a molecular weight of 655.60 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]-2-chlorophenyl]-4-oxo-1H-quinoline-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]-2-chlorophenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
PubChem CID45266046
Molecular FormulaC29H36Cl2N12O2
Molecular Weight655.60 g/mol
Exact Mass654.25
IUPAC NameN-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chlorophenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
SMILESCl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4c[nH]c5ccccc5c4=O)c(Cl)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C29H35ClN12O2.ClH/c30-22-9-19(5-6-24(22)37-26(44)21-10-35-23-4-2-1-3-20(23)25(21)43)36-27-38-28(41-11-15(31)7-16(32)12-41)40-29(39-27)42-13-17(33)8-18(34)14-42;/h1-6,9-10,15-18H,7-8,11-14,31-34H2,(H,35,43)(H,37,44)(H,36,38,39,40);1H/t15-,16+,17-,18+;
InChIKeyXJWJXRJSAVQBOS-IGNMZOCRSA-N
XLogP1.51
TPSA223.22 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.60
LogP ≤ 51.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chlorophenyl]-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[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chlorophenyl]-4-oxo-1H-quinoline-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]-2-chlorophenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride (CID 45266046) is N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chlorophenyl]-4-oxo-1H-quinoline-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]-2-chlorophenyl]-4-oxo-1H-quinoline-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]-2-chlorophenyl]-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)c(Cl)c3)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]-2-chlorophenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride?
The InChIKey is XJWJXRJSAVQBOS-IGNMZOCRSA-N. The full InChI is InChI=1S/C29H35ClN12O2.ClH/c30-22-9-19(5-6-24(22)37-26(44)21-10-35-23-4-2-1-3-20(23)25(21)43)36-27-38-28(41-11-15(31)7-16(32)12-41)40-29(39-27)42-13-17(33)8-18(34)14-42;/h1-6,9-10,15-18H,7-8,11-14,31-34H2,(H,35,43)(H,37,44)(H,36,38,39,40);1H/t15-,16+,17-,18+;.
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]-2-chlorophenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride?
N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chlorophenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride has a molecular weight of 655.60 g/mol, XLogP of 1.51, 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[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chlorophenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 45266046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).