(4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide

C21H33N3O2 — CID 146043623

IUPAC(4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide
SMILESCOc1ccccc1CCCNC(=O)[C@@]12CCCN(C)[C@H]1CN(C)CC2
InChIInChI=1S/C21H33N3O2/c1-23-15-12-21(11-7-14-24(2)19(21)16-23)20(25)22-13-6-9-17-8-4-5-10-18(17)26-3/h4-5,8,10,19H,6-7,9,11-16H2,1-3H3,(H,22,25)/t19-,21+/m0/s1
InChIKeyCOLXFXSDNCXBCC-PZJWPPBQSA-N
MW359.51 g/mol
LogP2.16
Rot. Bonds6

About (4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide

(4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide (PubChem CID 146043623) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is (4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide.

Molecular Properties

Compound Name(4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide
PubChem CID146043623
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name(4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide
SMILESCOc1ccccc1CCCNC(=O)[C@@]12CCCN(C)[C@H]1CN(C)CC2
InChIInChI=1S/C21H33N3O2/c1-23-15-12-21(11-7-14-24(2)19(21)16-23)20(25)22-13-6-9-17-8-4-5-10-18(17)26-3/h4-5,8,10,19H,6-7,9,11-16H2,1-3H3,(H,22,25)/t19-,21+/m0/s1
InChIKeyCOLXFXSDNCXBCC-PZJWPPBQSA-N
XLogP2.16
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide with MolForge

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Related Compounds

(4aR,8aR)-N-cyclobutyl-1-[2-(2-methoxyphenyl)acetyl]-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide
CID 138807541
1-N'-[2-(2-methoxyphenyl)ethyl]-1-N-(3-methoxypropyl)cyclopropane-1,1-dicarboxamide
CID 108972881
(4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135092481
N-[3-(2-methoxyphenyl)propyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56892746
(3R)-1-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 94020490
(3S)-1-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 94020491
2-(2-methoxyphenyl)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]acetamide
CID 37295525
N-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 15179102
1-N-[2-(2-methoxyphenyl)ethyl]-1-N'-(2-morpholin-4-ylethyl)cyclopropane-1,1-dicarboxamide
CID 108973605
N-butyl-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108957803
3,4-dimethoxy-N-[3-(2-methoxyphenyl)propyl]benzamide
CID 99995361
N-[3-(2-methoxyphenyl)propyl]-1-methyl-5-phenylpyrazole-3-carboxamide
CID 77083429

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide?
The IUPAC name of (4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide (CID 146043623) is (4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide.
What is the SMILES notation for (4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide?
The canonical SMILES for (4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide is COc1ccccc1CCCNC(=O)[C@@]12CCCN(C)[C@H]1CN(C)CC2.
What is the InChIKey of (4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide?
The InChIKey is COLXFXSDNCXBCC-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-23-15-12-21(11-7-14-24(2)19(21)16-23)20(25)22-13-6-9-17-8-4-5-10-18(17)26-3/h4-5,8,10,19H,6-7,9,11-16H2,1-3H3,(H,22,25)/t19-,21+/m0/s1.
What are the key properties of (4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide?
(4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide has a molecular weight of 359.51 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide is sourced from PubChem (CID 146043623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).