N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride

C32H40ClN9O2 — CID 45266039

IUPACN-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride
SMILESCl.N[C@@H]1C[C@H](N)CN(c2cc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)cc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C32H39N9O2.ClH/c33-20-11-21(34)16-40(15-20)29-13-26(14-30(39-29)41-17-22(35)12-23(36)18-41)37-24-6-8-25(9-7-24)38-32(43)28-10-5-19-3-1-2-4-27(19)31(28)42;/h1-10,13-14,20-23,42H,11-12,15-18,33-36H2,(H,37,39)(H,38,43);1H/t20-,21+,22-,23+;
InChIKeyZABBSTSJCXOBRC-LANKVCEPSA-N
MW618.19 g/mol
LogP3.09
Rot. Bonds6

About N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride

N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride (PubChem CID 45266039) has the molecular formula C32H40ClN9O2 and a molecular weight of 618.19 g/mol. Its IUPAC name is N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride
PubChem CID45266039
Molecular FormulaC32H40ClN9O2
Molecular Weight618.19 g/mol
Exact Mass617.30
IUPAC NameN-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride
SMILESCl.N[C@@H]1C[C@H](N)CN(c2cc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)cc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C32H39N9O2.ClH/c33-20-11-21(34)16-40(15-20)29-13-26(14-30(39-29)41-17-22(35)12-23(36)18-41)37-24-6-8-25(9-7-24)38-32(43)28-10-5-19-3-1-2-4-27(19)31(28)42;/h1-10,13-14,20-23,42H,11-12,15-18,33-36H2,(H,37,39)(H,38,43);1H/t20-,21+,22-,23+;
InChIKeyZABBSTSJCXOBRC-LANKVCEPSA-N
XLogP3.09
TPSA184.81 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.19
LogP ≤ 53.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride
CID 45263750
tert-butyl N-[(3R,5S)-1-[6-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]anilino]-2-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 58865420
N-[4-[[4-(2-aminoethylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide
CID 58948973
N-[4-[[4-[(2R,3R)-2-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide
CID 58949032
1-[4-anilino-6-(3,5-diaminopiperidin-1-yl)-2-pyridinyl]piperidine-3,5-diamine
CID 58949098
4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chlorophenyl)-2-hydroxybenzamide
CID 58948965
4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
CID 21104209
N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide
CID 58949417
1-hydroxy-N-(4-methylsulfonylphenyl)naphthalene-2-carboxamide
CID 59136445
1-hydroxy-N-(4-nitrophenyl)naphthalene-2-carboxamide
CID 3352872
azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;molecular hydrogen;bis(2,2,2-trifluoroacetamide);hydrochloride
CID 158854620
2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
CID 58949112

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride?
The IUPAC name of N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride (CID 45266039) is N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride is Cl.N[C@@H]1C[C@H](N)CN(c2cc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)cc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride?
The InChIKey is ZABBSTSJCXOBRC-LANKVCEPSA-N. The full InChI is InChI=1S/C32H39N9O2.ClH/c33-20-11-21(34)16-40(15-20)29-13-26(14-30(39-29)41-17-22(35)12-23(36)18-41)37-24-6-8-25(9-7-24)38-32(43)28-10-5-19-3-1-2-4-27(19)31(28)42;/h1-10,13-14,20-23,42H,11-12,15-18,33-36H2,(H,37,39)(H,38,43);1H/t20-,21+,22-,23+;.
What are the key properties of N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride?
N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride has a molecular weight of 618.19 g/mol, XLogP of 3.09, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 45266039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).