formic acid;3-hydroxy-N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-3-ylethylcarbamoyl)cyclohexyl]benzamide

C22H27N3O6 — CID 163341655

IUPACformic acid;3-hydroxy-N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-3-ylethylcarbamoyl)cyclohexyl]benzamide
SMILESO=C(N[C@@H]1C[C@@H](C(=O)NCCc2cccnc2)CC[C@H]1O)c1cccc(O)c1.O=CO
InChIInChI=1S/C21H25N3O4.CH2O2/c25-17-5-1-4-15(11-17)21(28)24-18-12-16(6-7-19(18)26)20(27)23-10-8-14-3-2-9-22-13-14;2-1-3/h1-5,9,11,13,16,18-19,25-26H,6-8,10,12H2,(H,23,27)(H,24,28);1H,(H,2,3)/t16-,18+,19+;/m0./s1
InChIKeyNHIYAPBXFFUYIC-MBHUSPCXSA-N
MW429.47 g/mol
LogP1.11
Rot. Bonds6

About formic acid;3-hydroxy-N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-3-ylethylcarbamoyl)cyclohexyl]benzamide

formic acid;3-hydroxy-N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-3-ylethylcarbamoyl)cyclohexyl]benzamide (PubChem CID 163341655) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is formic acid;3-hydroxy-N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-3-ylethylcarbamoyl)cyclohexyl]benzamide.

Molecular Properties

Compound Nameformic acid;3-hydroxy-N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-3-ylethylcarbamoyl)cyclohexyl]benzamide
PubChem CID163341655
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Nameformic acid;3-hydroxy-N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-3-ylethylcarbamoyl)cyclohexyl]benzamide
SMILESO=C(N[C@@H]1C[C@@H](C(=O)NCCc2cccnc2)CC[C@H]1O)c1cccc(O)c1.O=CO
InChIInChI=1S/C21H25N3O4.CH2O2/c25-17-5-1-4-15(11-17)21(28)24-18-12-16(6-7-19(18)26)20(27)23-10-8-14-3-2-9-22-13-14;2-1-3/h1-5,9,11,13,16,18-19,25-26H,6-8,10,12H2,(H,23,27)(H,24,28);1H,(H,2,3)/t16-,18+,19+;/m0./s1
InChIKeyNHIYAPBXFFUYIC-MBHUSPCXSA-N
XLogP1.11
TPSA148.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,4S)-4-hydroxy-3-methoxy-N-(2-pyridin-3-ylethyl)cyclohexane-1-carboxamide
CID 135095882
3-amino-N-(2-pyridin-3-ylethyl)cyclobutane-1-carboxamide
CID 115161689
1-(2-hydroxycyclohexyl)-3-(2-pyridin-3-ylethyl)urea
CID 110933231
3-(aminomethyl)-N-(2-pyridin-3-ylethyl)benzamide
CID 60895534
N-[2-(3-hydroxyphenyl)ethyl]-4-(pyrazin-2-ylamino)cyclohexane-1-carboxamide
CID 138026646
N-(2-pyridin-3-ylethyl)piperidine-3-carboxamide;dihydrochloride
CID 119842424
3-hydroxy-N-(2-hydroxycycloheptyl)benzamide
CID 113394806
4-(2-pyridin-3-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61204419
(2S,4S)-N-[2-(3-hydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120634745
formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide
CID 155972571
2-ethyl-N-[(1S,2S,4S)-2-hydroxy-4-(pyridin-3-ylmethylcarbamoyl)cyclopentyl]pyrazole-3-carboxamide;formic acid
CID 155972954
N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-2-ylethylcarbamoyl)cyclohexyl]-2-(methylamino)pyridine-3-carboxamide
CID 155497399

Frequently Asked Questions

What is the IUPAC name of formic acid;3-hydroxy-N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-3-ylethylcarbamoyl)cyclohexyl]benzamide?
The IUPAC name of formic acid;3-hydroxy-N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-3-ylethylcarbamoyl)cyclohexyl]benzamide (CID 163341655) is formic acid;3-hydroxy-N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-3-ylethylcarbamoyl)cyclohexyl]benzamide.
What is the SMILES notation for formic acid;3-hydroxy-N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-3-ylethylcarbamoyl)cyclohexyl]benzamide?
The canonical SMILES for formic acid;3-hydroxy-N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-3-ylethylcarbamoyl)cyclohexyl]benzamide is O=C(N[C@@H]1C[C@@H](C(=O)NCCc2cccnc2)CC[C@H]1O)c1cccc(O)c1.O=CO.
What is the InChIKey of formic acid;3-hydroxy-N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-3-ylethylcarbamoyl)cyclohexyl]benzamide?
The InChIKey is NHIYAPBXFFUYIC-MBHUSPCXSA-N. The full InChI is InChI=1S/C21H25N3O4.CH2O2/c25-17-5-1-4-15(11-17)21(28)24-18-12-16(6-7-19(18)26)20(27)23-10-8-14-3-2-9-22-13-14;2-1-3/h1-5,9,11,13,16,18-19,25-26H,6-8,10,12H2,(H,23,27)(H,24,28);1H,(H,2,3)/t16-,18+,19+;/m0./s1.
What are the key properties of formic acid;3-hydroxy-N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-3-ylethylcarbamoyl)cyclohexyl]benzamide?
formic acid;3-hydroxy-N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-3-ylethylcarbamoyl)cyclohexyl]benzamide has a molecular weight of 429.47 g/mol, XLogP of 1.11, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-hydroxy-N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-3-ylethylcarbamoyl)cyclohexyl]benzamide is sourced from PubChem (CID 163341655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).