(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

C20H31N3O2 — CID 124622578

IUPAC(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
SMILESCc1cc(CCNC(=O)N2CCC[C@@H]3CN(C)CC[C@@H]32)cc(C)c1O
InChIInChI=1S/C20H31N3O2/c1-14-11-16(12-15(2)19(14)24)6-8-21-20(25)23-9-4-5-17-13-22(3)10-7-18(17)23/h11-12,17-18,24H,4-10,13H2,1-3H3,(H,21,25)/t17-,18+/m1/s1
InChIKeyVRIVHWKWPFDDHX-MSOLQXFVSA-N
MW345.49 g/mol
LogP2.68
Rot. Bonds3

About (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

(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 (PubChem CID 124622578) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124622578
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(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
SMILESCc1cc(CCNC(=O)N2CCC[C@@H]3CN(C)CC[C@@H]32)cc(C)c1O
InChIInChI=1S/C20H31N3O2/c1-14-11-16(12-15(2)19(14)24)6-8-21-20(25)23-9-4-5-17-13-22(3)10-7-18(17)23/h11-12,17-18,24H,4-10,13H2,1-3H3,(H,21,25)/t17-,18+/m1/s1
InChIKeyVRIVHWKWPFDDHX-MSOLQXFVSA-N
XLogP2.68
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(4aR,8aS)-N-(2-tert-butylsulfanylethyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 97341693
6-methyl-N-(3-propan-2-yloxypropyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 75449507
(4aS,8aR)-N-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 100893934
N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-(oxan-2-yl)piperidine-1-carboxamide
CID 138033864
N-[2-(4-methylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 86962871
2-[(4aR,8aR)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-N-(2,5-dimethylphenyl)-2-oxoacetamide
CID 129380570
N-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 110012592
N-cyclohexyl-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 127710002
(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,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 96997650
(4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 97061970
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(CCNC(=O)N2CCC[C@@H]3CN(C)CC[C@@H]32)cc(C)c1O.
What is the InChIKey of (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?
The InChIKey is VRIVHWKWPFDDHX-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-14-11-16(12-15(2)19(14)24)6-8-21-20(25)23-9-4-5-17-13-22(3)10-7-18(17)23/h11-12,17-18,24H,4-10,13H2,1-3H3,(H,21,25)/t17-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 345.49 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124622578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).