N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-2-ylethylcarbamoyl)cyclohexyl]-2-(methylamino)pyridine-3-carboxamide

C21H27N5O3 — CID 155497399

IUPACN-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-2-ylethylcarbamoyl)cyclohexyl]-2-(methylamino)pyridine-3-carboxamide
SMILESCNc1ncccc1C(=O)N[C@@H]1C[C@@H](C(=O)NCCc2ccccn2)CC[C@H]1O
InChIInChI=1S/C21H27N5O3/c1-22-19-16(6-4-11-24-19)21(29)26-17-13-14(7-8-18(17)27)20(28)25-12-9-15-5-2-3-10-23-15/h2-6,10-11,14,17-18,27H,7-9,12-13H2,1H3,(H,22,24)(H,25,28)(H,26,29)/t14-,17+,18+/m0/s1
InChIKeySMFZWMXQNUMIHP-BMGDILEWSA-N
MW397.48 g/mol
LogP1.14
Rot. Bonds7

About N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-2-ylethylcarbamoyl)cyclohexyl]-2-(methylamino)pyridine-3-carboxamide

N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-2-ylethylcarbamoyl)cyclohexyl]-2-(methylamino)pyridine-3-carboxamide (PubChem CID 155497399) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-2-ylethylcarbamoyl)cyclohexyl]-2-(methylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-2-ylethylcarbamoyl)cyclohexyl]-2-(methylamino)pyridine-3-carboxamide
PubChem CID155497399
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-2-ylethylcarbamoyl)cyclohexyl]-2-(methylamino)pyridine-3-carboxamide
SMILESCNc1ncccc1C(=O)N[C@@H]1C[C@@H](C(=O)NCCc2ccccn2)CC[C@H]1O
InChIInChI=1S/C21H27N5O3/c1-22-19-16(6-4-11-24-19)21(29)26-17-13-14(7-8-18(17)27)20(28)25-12-9-15-5-2-3-10-23-15/h2-6,10-11,14,17-18,27H,7-9,12-13H2,1H3,(H,22,24)(H,25,28)(H,26,29)/t14-,17+,18+/m0/s1
InChIKeySMFZWMXQNUMIHP-BMGDILEWSA-N
XLogP1.14
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1R,3S)-3-(2-pyridin-2-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 74235631
4-hydroxy-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide
CID 112530288
(1S)-3-methyl-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide
CID 178156221
N-(2-pyridin-2-ylethyl)cyclopentanecarboxamide
CID 110872250
3-methyl-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide;propane
CID 144736514
2-(ethylamino)-N-(2-pyridin-2-ylethyl)pyridine-3-carboxamide
CID 62173151
N-(2-pyridin-2-ylethyl)oxane-4-carboxamide
CID 51073128
3-fluoro-2-(methylamino)-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 105384158
4-(methylamino)-N-(2-pyridin-2-ylethyl)oxolane-3-carboxamide
CID 66265963
formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide
CID 155972571
N-(2-cyclopentylethyl)-2-(methylamino)pyridine-3-carboxamide
CID 62180220
(1S,3R,4R)-4-hydroxy-N-[2-(3-methyl-2-pyridinyl)ethyl]-3-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxamide
CID 162629062

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-2-ylethylcarbamoyl)cyclohexyl]-2-(methylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-2-ylethylcarbamoyl)cyclohexyl]-2-(methylamino)pyridine-3-carboxamide (CID 155497399) is N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-2-ylethylcarbamoyl)cyclohexyl]-2-(methylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-2-ylethylcarbamoyl)cyclohexyl]-2-(methylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-2-ylethylcarbamoyl)cyclohexyl]-2-(methylamino)pyridine-3-carboxamide is CNc1ncccc1C(=O)N[C@@H]1C[C@@H](C(=O)NCCc2ccccn2)CC[C@H]1O.
What is the InChIKey of N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-2-ylethylcarbamoyl)cyclohexyl]-2-(methylamino)pyridine-3-carboxamide?
The InChIKey is SMFZWMXQNUMIHP-BMGDILEWSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-22-19-16(6-4-11-24-19)21(29)26-17-13-14(7-8-18(17)27)20(28)25-12-9-15-5-2-3-10-23-15/h2-6,10-11,14,17-18,27H,7-9,12-13H2,1H3,(H,22,24)(H,25,28)(H,26,29)/t14-,17+,18+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-2-ylethylcarbamoyl)cyclohexyl]-2-(methylamino)pyridine-3-carboxamide?
N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-2-ylethylcarbamoyl)cyclohexyl]-2-(methylamino)pyridine-3-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 1.14, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-2-ylethylcarbamoyl)cyclohexyl]-2-(methylamino)pyridine-3-carboxamide is sourced from PubChem (CID 155497399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).