(4aS,8aS)-7-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C23H30N2O3 — CID 134696282

IUPAC(4aS,8aS)-7-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCCOc1ccc2ccccc2c1CN1CC[C@@]2(C(=O)O)CCCN(C)[C@@H]2C1
InChIInChI=1S/C23H30N2O3/c1-3-28-20-10-9-17-7-4-5-8-18(17)19(20)15-25-14-12-23(22(26)27)11-6-13-24(2)21(23)16-25/h4-5,7-10,21H,3,6,11-16H2,1-2H3,(H,26,27)/t21-,23+/m1/s1
InChIKeyQFDVKZNURKHLHN-GGAORHGYSA-N
MW382.50 g/mol
LogP3.61
Rot. Bonds5

About (4aS,8aS)-7-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-7-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 134696282) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (4aS,8aS)-7-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID134696282
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(4aS,8aS)-7-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCCOc1ccc2ccccc2c1CN1CC[C@@]2(C(=O)O)CCCN(C)[C@@H]2C1
InChIInChI=1S/C23H30N2O3/c1-3-28-20-10-9-17-7-4-5-8-18(17)19(20)15-25-14-12-23(22(26)27)11-6-13-24(2)21(23)16-25/h4-5,7-10,21H,3,6,11-16H2,1-2H3,(H,26,27)/t21-,23+/m1/s1
InChIKeyQFDVKZNURKHLHN-GGAORHGYSA-N
XLogP3.61
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-7-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid with MolForge

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Related Compounds

(3S,4S)-1-[(2-ethoxynaphthalen-1-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135094948
1-[(2-ethoxynaphthalen-1-yl)methyl]piperidine
CID 141150961
(4aS,8aS)-7-(furan-3-ylmethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134713747
(1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154916268
(4aS,8aS)-7-[(4-fluoro-3-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134699364
(4aS,8aS)-1-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134706915
1-[(2-prop-2-enoxynaphthalen-1-yl)methyl]piperidine-3-carboxylic acid
CID 54848110
(3S,4S)-3-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid
CID 135111768
(4aS,8aS)-1-methyl-7-(1-methyl-2-oxoquinoline-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135112785
(4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135098399
3-(2-ethoxynaphthalen-1-yl)propanoic acid
CID 9149906
(4R,5R)-7-[(2-propoxynaphthalen-1-yl)methyl]-7-azaspiro[4.5]decan-4-ol
CID 135091515

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 134696282) is (4aS,8aS)-7-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-7-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is CCOc1ccc2ccccc2c1CN1CC[C@@]2(C(=O)O)CCCN(C)[C@@H]2C1.
What is the InChIKey of (4aS,8aS)-7-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is QFDVKZNURKHLHN-GGAORHGYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-3-28-20-10-9-17-7-4-5-8-18(17)19(20)15-25-14-12-23(22(26)27)11-6-13-24(2)21(23)16-25/h4-5,7-10,21H,3,6,11-16H2,1-2H3,(H,26,27)/t21-,23+/m1/s1.
What are the key properties of (4aS,8aS)-7-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 382.50 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 134696282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).