5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid

C31H45NO6 — CID 67936209

IUPAC5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid
SMILESCOc1ccc(CCN(C)CCCC(C(=O)O)[C@@H]2CCc3cc(OC)c(OC)cc3[C@@H]2C(C)C)cc1OC
InChIInChI=1S/C31H45NO6/c1-20(2)30-23(12-11-22-18-28(37-6)29(38-7)19-25(22)30)24(31(33)34)9-8-15-32(3)16-14-21-10-13-26(35-4)27(17-21)36-5/h10,13,17-20,23-24,30H,8-9,11-12,14-16H2,1-7H3,(H,33,34)/t23-,24?,30+/m0/s1
InChIKeyXJCCOIGBGPJUGX-LSMKNSMVSA-N
MW527.70 g/mol
LogP5.68
Rot. Bonds14

About 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid

5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid (PubChem CID 67936209) has the molecular formula C31H45NO6 and a molecular weight of 527.70 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid
PubChem CID67936209
Molecular FormulaC31H45NO6
Molecular Weight527.70 g/mol
Exact Mass527.32
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid
SMILESCOc1ccc(CCN(C)CCCC(C(=O)O)[C@@H]2CCc3cc(OC)c(OC)cc3[C@@H]2C(C)C)cc1OC
InChIInChI=1S/C31H45NO6/c1-20(2)30-23(12-11-22-18-28(37-6)29(38-7)19-25(22)30)24(31(33)34)9-8-15-32(3)16-14-21-10-13-26(35-4)27(17-21)36-5/h10,13,17-20,23-24,30H,8-9,11-12,14-16H2,1-7H3,(H,33,34)/t23-,24?,30+/m0/s1
InChIKeyXJCCOIGBGPJUGX-LSMKNSMVSA-N
XLogP5.68
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.70
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid with MolForge

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Related Compounds

4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-5,6,7-trimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]butanoic acid;hydrochloride
CID 67936346
(2R)-4-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-2-[[(1R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid
CID 70370599
1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one
CID 71048275
[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methoxybutyl] [(1S,2R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] carbonate
CID 67936984
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 141355192
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N',N'-diphenylpropane-1,3-diamine
CID 54241094
2-[1-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-2-oxoacetic acid
CID 67770027
2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde
CID 173401723
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
(2R)-N-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 8681787
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(1-phenylethyl)propanamide
CID 5166106

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid (CID 67936209) is 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid is COc1ccc(CCN(C)CCCC(C(=O)O)[C@@H]2CCc3cc(OC)c(OC)cc3[C@@H]2C(C)C)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid?
The InChIKey is XJCCOIGBGPJUGX-LSMKNSMVSA-N. The full InChI is InChI=1S/C31H45NO6/c1-20(2)30-23(12-11-22-18-28(37-6)29(38-7)19-25(22)30)24(31(33)34)9-8-15-32(3)16-14-21-10-13-26(35-4)27(17-21)36-5/h10,13,17-20,23-24,30H,8-9,11-12,14-16H2,1-7H3,(H,33,34)/t23-,24?,30+/m0/s1.
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid?
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid has a molecular weight of 527.70 g/mol, XLogP of 5.68, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid is sourced from PubChem (CID 67936209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).