N-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide

C20H31N3O2 — CID 110012592

IUPACN-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
SMILESCN1CCC2C(CCCN2C(=O)NCC(CCO)c2ccccc2)C1
InChIInChI=1S/C20H31N3O2/c1-22-12-9-19-18(15-22)8-5-11-23(19)20(25)21-14-17(10-13-24)16-6-3-2-4-7-16/h2-4,6-7,17-19,24H,5,8-15H2,1H3,(H,21,25)
InChIKeyOJQOEVIHOYQANK-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.28
Rot. Bonds5

About N-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide

N-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide (PubChem CID 110012592) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
PubChem CID110012592
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC NameN-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
SMILESCN1CCC2C(CCCN2C(=O)NCC(CCO)c2ccccc2)C1
InChIInChI=1S/C20H31N3O2/c1-22-12-9-19-18(15-22)8-5-11-23(19)20(25)21-14-17(10-13-24)16-6-3-2-4-7-16/h2-4,6-7,17-19,24H,5,8-15H2,1H3,(H,21,25)
InChIKeyOJQOEVIHOYQANK-UHFFFAOYSA-N
XLogP2.28
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide with MolForge

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Related Compounds

(4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 100906866
(4aR,8aR)-N-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 98274108
1-cyclobutyl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea
CID 111506748
(1R,6R)-N-benzyl-3-methyl-3,7-diazabicyclo[4.2.0]octane-7-carboxamide
CID 155901269
1-(4-hydroxy-2-phenylbutyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]urea
CID 111450528
(2R)-2-cyclobutyl-N-[(1S)-4-hydroxy-1-phenylbutyl]pyrrolidine-1-carboxamide
CID 97215879
(4aR,8aS)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 124622578
N-(2,2-diphenylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110895013
3-[(2-ethylpyrrolidine-1-carbonyl)amino]-2-phenylpropanoic acid
CID 62878683
1-cyclohexyl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea
CID 111455932
6-methyl-N-(3-propan-2-yloxypropyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 75449507
1-(4-hydroxy-2-phenylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]urea
CID 111450668

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
The IUPAC name of N-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide (CID 110012592) is N-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
The canonical SMILES for N-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide is CN1CCC2C(CCCN2C(=O)NCC(CCO)c2ccccc2)C1.
What is the InChIKey of N-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
The InChIKey is OJQOEVIHOYQANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-22-12-9-19-18(15-22)8-5-11-23(19)20(25)21-14-17(10-13-24)16-6-3-2-4-7-16/h2-4,6-7,17-19,24H,5,8-15H2,1H3,(H,21,25).
What are the key properties of N-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
N-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide is sourced from PubChem (CID 110012592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).