N-[(1S,2R)-2-hydroxycyclohexyl]-4-[[6-(1-methyl-3H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]quinoline-2-carboxamide

C26H28N5O2+ — CID 140706788

IUPACN-[(1S,2R)-2-hydroxycyclohexyl]-4-[[6-(1-methyl-3H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]quinoline-2-carboxamide
SMILESC[N+]1=NCC(c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@H]4O)nc4ccccc34)cn2)=C1
InChIInChI=1S/C26H27N5O2/c1-31-16-19(15-28-31)21-11-10-17(14-27-21)12-18-13-24(29-22-7-3-2-6-20(18)22)26(33)30-23-8-4-5-9-25(23)32/h2-3,6-7,10-11,13-14,16,23,25,32H,4-5,8-9,12,15H2,1H3/p+1/t23-,25+/m0/s1
InChIKeyWIBNHTLHHBHFQN-UKILVPOCSA-O
MW442.54 g/mol
LogP3.70
Rot. Bonds5

About N-[(1S,2R)-2-hydroxycyclohexyl]-4-[[6-(1-methyl-3H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]quinoline-2-carboxamide

N-[(1S,2R)-2-hydroxycyclohexyl]-4-[[6-(1-methyl-3H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]quinoline-2-carboxamide (PubChem CID 140706788) has the molecular formula C26H28N5O2+ and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[(1S,2R)-2-hydroxycyclohexyl]-4-[[6-(1-methyl-3H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-hydroxycyclohexyl]-4-[[6-(1-methyl-3H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]quinoline-2-carboxamide
PubChem CID140706788
Molecular FormulaC26H28N5O2+
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC NameN-[(1S,2R)-2-hydroxycyclohexyl]-4-[[6-(1-methyl-3H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]quinoline-2-carboxamide
SMILESC[N+]1=NCC(c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@H]4O)nc4ccccc34)cn2)=C1
InChIInChI=1S/C26H27N5O2/c1-31-16-19(15-28-31)21-11-10-17(14-27-21)12-18-13-24(29-22-7-3-2-6-20(18)22)26(33)30-23-8-4-5-9-25(23)32/h2-3,6-7,10-11,13-14,16,23,25,32H,4-5,8-9,12,15H2,1H3/p+1/t23-,25+/m0/s1
InChIKeyWIBNHTLHHBHFQN-UKILVPOCSA-O
XLogP3.70
TPSA90.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide
CID 53307897
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-thiophen-3-yl-3-pyridinyl)methyl]quinoline-2-carboxamide
CID 53308061
5-chloro-4-[[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 129017531
7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide
CID 134312620
1-fluoro-N-(2-hydroxycyclohexyl)-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 122668773
4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]quinoline-2-carboxamide;4-bromo-1-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]quinolin-1-ium-2-carboxamide;2-chloro-5-methanidylpyridine;4-[(6-chloro-3-pyridinyl)methyl]-1-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]quinolin-1-ium-2-carboxamide;chlorozinc(1+);dichloromethane;methane
CID 160889180
4-[(6-chloro-3-pyridinyl)methyl]-N-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide
CID 130441262
8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide
CID 142751744
4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 161242138
7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide
CID 134312578
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]quinoline-2-carboxamide
CID 53307086
4-[(4-amino-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]quinoline-2-carboxamide
CID 71042497

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-hydroxycyclohexyl]-4-[[6-(1-methyl-3H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]quinoline-2-carboxamide?
The IUPAC name of N-[(1S,2R)-2-hydroxycyclohexyl]-4-[[6-(1-methyl-3H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]quinoline-2-carboxamide (CID 140706788) is N-[(1S,2R)-2-hydroxycyclohexyl]-4-[[6-(1-methyl-3H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-hydroxycyclohexyl]-4-[[6-(1-methyl-3H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]quinoline-2-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-hydroxycyclohexyl]-4-[[6-(1-methyl-3H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]quinoline-2-carboxamide is C[N+]1=NCC(c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@H]4O)nc4ccccc34)cn2)=C1.
What is the InChIKey of N-[(1S,2R)-2-hydroxycyclohexyl]-4-[[6-(1-methyl-3H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]quinoline-2-carboxamide?
The InChIKey is WIBNHTLHHBHFQN-UKILVPOCSA-O. The full InChI is InChI=1S/C26H27N5O2/c1-31-16-19(15-28-31)21-11-10-17(14-27-21)12-18-13-24(29-22-7-3-2-6-20(18)22)26(33)30-23-8-4-5-9-25(23)32/h2-3,6-7,10-11,13-14,16,23,25,32H,4-5,8-9,12,15H2,1H3/p+1/t23-,25+/m0/s1.
What are the key properties of N-[(1S,2R)-2-hydroxycyclohexyl]-4-[[6-(1-methyl-3H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]quinoline-2-carboxamide?
N-[(1S,2R)-2-hydroxycyclohexyl]-4-[[6-(1-methyl-3H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]quinoline-2-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-hydroxycyclohexyl]-4-[[6-(1-methyl-3H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 140706788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).