N-[(1R,2R,5S)-5-(3-hydroxypropylcarbamoyl)-2-propoxycyclohexyl]-2-methylpyridine-3-carboxamide

C20H31N3O4 — CID 155919666

IUPACN-[(1R,2R,5S)-5-(3-hydroxypropylcarbamoyl)-2-propoxycyclohexyl]-2-methylpyridine-3-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NCCCO)C[C@H]1NC(=O)c1cccnc1C
InChIInChI=1S/C20H31N3O4/c1-3-12-27-18-8-7-15(19(25)22-10-5-11-24)13-17(18)23-20(26)16-6-4-9-21-14(16)2/h4,6,9,15,17-18,24H,3,5,7-8,10-13H2,1-2H3,(H,22,25)(H,23,26)/t15-,17+,18+/m0/s1
InChIKeyJUPRILMLCUCMAV-CGTJXYLNSA-N
MW377.49 g/mol
LogP1.58
Rot. Bonds9

About N-[(1R,2R,5S)-5-(3-hydroxypropylcarbamoyl)-2-propoxycyclohexyl]-2-methylpyridine-3-carboxamide

N-[(1R,2R,5S)-5-(3-hydroxypropylcarbamoyl)-2-propoxycyclohexyl]-2-methylpyridine-3-carboxamide (PubChem CID 155919666) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[(1R,2R,5S)-5-(3-hydroxypropylcarbamoyl)-2-propoxycyclohexyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-5-(3-hydroxypropylcarbamoyl)-2-propoxycyclohexyl]-2-methylpyridine-3-carboxamide
PubChem CID155919666
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC NameN-[(1R,2R,5S)-5-(3-hydroxypropylcarbamoyl)-2-propoxycyclohexyl]-2-methylpyridine-3-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NCCCO)C[C@H]1NC(=O)c1cccnc1C
InChIInChI=1S/C20H31N3O4/c1-3-12-27-18-8-7-15(19(25)22-10-5-11-24)13-17(18)23-20(26)16-6-4-9-21-14(16)2/h4,6,9,15,17-18,24H,3,5,7-8,10-13H2,1-2H3,(H,22,25)(H,23,26)/t15-,17+,18+/m0/s1
InChIKeyJUPRILMLCUCMAV-CGTJXYLNSA-N
XLogP1.58
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-5-(3-hydroxypropylcarbamoyl)-2-propoxycyclohexyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of N-[(1R,2R,5S)-5-(3-hydroxypropylcarbamoyl)-2-propoxycyclohexyl]-2-methylpyridine-3-carboxamide (CID 155919666) is N-[(1R,2R,5S)-5-(3-hydroxypropylcarbamoyl)-2-propoxycyclohexyl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(1R,2R,5S)-5-(3-hydroxypropylcarbamoyl)-2-propoxycyclohexyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(1R,2R,5S)-5-(3-hydroxypropylcarbamoyl)-2-propoxycyclohexyl]-2-methylpyridine-3-carboxamide is CCCO[C@@H]1CC[C@H](C(=O)NCCCO)C[C@H]1NC(=O)c1cccnc1C.
What is the InChIKey of N-[(1R,2R,5S)-5-(3-hydroxypropylcarbamoyl)-2-propoxycyclohexyl]-2-methylpyridine-3-carboxamide?
The InChIKey is JUPRILMLCUCMAV-CGTJXYLNSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-3-12-27-18-8-7-15(19(25)22-10-5-11-24)13-17(18)23-20(26)16-6-4-9-21-14(16)2/h4,6,9,15,17-18,24H,3,5,7-8,10-13H2,1-2H3,(H,22,25)(H,23,26)/t15-,17+,18+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-5-(3-hydroxypropylcarbamoyl)-2-propoxycyclohexyl]-2-methylpyridine-3-carboxamide?
N-[(1R,2R,5S)-5-(3-hydroxypropylcarbamoyl)-2-propoxycyclohexyl]-2-methylpyridine-3-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 1.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-5-(3-hydroxypropylcarbamoyl)-2-propoxycyclohexyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 155919666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).