2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid

C21H26N2O4 — CID 119068966

IUPAC2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
SMILESCO[C@@]12CC[C@@H](OCC(=O)O)C[C@@H]1N(Cc1ccnc3ccccc13)CC2
InChIInChI=1S/C21H26N2O4/c1-26-21-8-6-16(27-14-20(24)25)12-19(21)23(11-9-21)13-15-7-10-22-18-5-3-2-4-17(15)18/h2-5,7,10,16,19H,6,8-9,11-14H2,1H3,(H,24,25)/t16-,19+,21-/m1/s1
InChIKeyYAEFKZRBQOLIQO-LKUPVBHCSA-N
MW370.45 g/mol
LogP2.85
Rot. Bonds6

About 2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid

2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid (PubChem CID 119068966) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
PubChem CID119068966
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
SMILESCO[C@@]12CC[C@@H](OCC(=O)O)C[C@@H]1N(Cc1ccnc3ccccc13)CC2
InChIInChI=1S/C21H26N2O4/c1-26-21-8-6-16(27-14-20(24)25)12-19(21)23(11-9-21)13-15-7-10-22-18-5-3-2-4-17(15)18/h2-5,7,10,16,19H,6,8-9,11-14H2,1H3,(H,24,25)/t16-,19+,21-/m1/s1
InChIKeyYAEFKZRBQOLIQO-LKUPVBHCSA-N
XLogP2.85
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid
CID 119061304
2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 118773785
2-[[(3aR,6S,7aS)-3a-methoxy-1-[(2-methoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 118789619
5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline
CID 119069872
2-[[(3aR,6S,7aS)-3a-methoxy-1-(2-oxo-1H-pyridine-3-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 118782077
2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide
CID 119065281
5-[[(3aR,6S,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline
CID 119069219
methyl (2R)-1-(quinolin-4-ylmethyl)piperidine-2-carboxylate
CID 115537863
1-[1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]propan-2-one
CID 79546140
[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylquinolin-4-yl)methanone
CID 119061079
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-phenoxyethanone
CID 119065202
(3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119072940

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid (CID 119068966) is 2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid is CO[C@@]12CC[C@@H](OCC(=O)O)C[C@@H]1N(Cc1ccnc3ccccc13)CC2.
What is the InChIKey of 2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid?
The InChIKey is YAEFKZRBQOLIQO-LKUPVBHCSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-26-21-8-6-16(27-14-20(24)25)12-19(21)23(11-9-21)13-15-7-10-22-18-5-3-2-4-17(15)18/h2-5,7,10,16,19H,6,8-9,11-14H2,1H3,(H,24,25)/t16-,19+,21-/m1/s1.
What are the key properties of 2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid?
2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid has a molecular weight of 370.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid is sourced from PubChem (CID 119068966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).