(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

C20H31N3O2 — CID 100893934

IUPAC(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
SMILESC[C@H](CCc1ccc(O)cc1)NC(=O)N1CCC[C@H]2CN(C)CC[C@H]21
InChIInChI=1S/C20H31N3O2/c1-15(5-6-16-7-9-18(24)10-8-16)21-20(25)23-12-3-4-17-14-22(2)13-11-19(17)23/h7-10,15,17,19,24H,3-6,11-14H2,1-2H3,(H,21,25)/t15-,17+,19-/m1/s1
InChIKeyHMEXBWREPRWJIO-HHXXYDBFSA-N
MW345.49 g/mol
LogP2.84
Rot. Bonds4

About (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

(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 (PubChem CID 100893934) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100893934
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(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
SMILESC[C@H](CCc1ccc(O)cc1)NC(=O)N1CCC[C@H]2CN(C)CC[C@H]21
InChIInChI=1S/C20H31N3O2/c1-15(5-6-16-7-9-18(24)10-8-16)21-20(25)23-12-3-4-17-14-22(2)13-11-19(17)23/h7-10,15,17,19,24H,3-6,11-14H2,1-2H3,(H,21,25)/t15-,17+,19-/m1/s1
InChIKeyHMEXBWREPRWJIO-HHXXYDBFSA-N
XLogP2.84
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(2S)-2-(hydroxymethyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide
CID 111427824
4-[3-[(1-methylpiperidin-3-yl)amino]butyl]phenol
CID 61212712
(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-[4-(4-hydroxyphenyl)butan-2-yl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87003054
(5R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-5-methyl-1,4-thiazepane-4-carboxamide
CID 99831280
(4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 96997650
1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 30956859
N-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 110012592
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)hexanoic acid
CID 82848019
4-[(3S)-3-[(4-methylpiperazin-1-yl)amino]butyl]phenol
CID 7445985
(2R)-2-cyclopentyl-N-[(2S)-1-methoxypropan-2-yl]pyrrolidine-1-carboxamide
CID 96559192
4-benzoyl-N-[4-(4-hydroxyphenyl)butan-2-yl]piperidine-1-carboxamide
CID 86927572

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCc1ccc(O)cc1)NC(=O)N1CCC[C@H]2CN(C)CC[C@H]21.
What is the InChIKey of (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?
The InChIKey is HMEXBWREPRWJIO-HHXXYDBFSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15(5-6-16-7-9-18(24)10-8-16)21-20(25)23-12-3-4-17-14-22(2)13-11-19(17)23/h7-10,15,17,19,24H,3-6,11-14H2,1-2H3,(H,21,25)/t15-,17+,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 345.49 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100893934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).