2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid

C27H33N3O6 — CID 51136626

IUPAC2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(NC(=O)N2CC[C@@H](CC(=O)O)[C@@H](CC3=NCCc4cc(OC)c(OC)cc43)C2)cc1
InChIInChI=1S/C27H33N3O6/c1-34-21-6-4-20(5-7-21)29-27(33)30-11-9-17(14-26(31)32)19(16-30)12-23-22-15-25(36-3)24(35-2)13-18(22)8-10-28-23/h4-7,13,15,17,19H,8-12,14,16H2,1-3H3,(H,29,33)(H,31,32)/t17-,19-/m0/s1
InChIKeyQVLKBJGIBCYVGR-HKUYNNGSSA-N
MW495.58 g/mol
LogP4.09
Rot. Bonds8

About 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid (PubChem CID 51136626) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid
PubChem CID51136626
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(NC(=O)N2CC[C@@H](CC(=O)O)[C@@H](CC3=NCCc4cc(OC)c(OC)cc43)C2)cc1
InChIInChI=1S/C27H33N3O6/c1-34-21-6-4-20(5-7-21)29-27(33)30-11-9-17(14-26(31)32)19(16-30)12-23-22-15-25(36-3)24(35-2)13-18(22)8-10-28-23/h4-7,13,15,17,19H,8-12,14,16H2,1-3H3,(H,29,33)(H,31,32)/t17-,19-/m0/s1
InChIKeyQVLKBJGIBCYVGR-HKUYNNGSSA-N
XLogP4.09
TPSA109.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 75614668
2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 75614651
2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 51136648
2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 51136668
2-[(3R,4S)-1-(2-methoxyacetyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 51136735
2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid
CID 56773968
N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide
CID 7600846
2-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64618602
2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 51136732
3-(hydroxymethyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 62372910
2-[1-(cyclopentanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162832400
(2S,3S,11bS)-2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-8,11-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 11202407

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid (CID 51136626) is 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid is COc1ccc(NC(=O)N2CC[C@@H](CC(=O)O)[C@@H](CC3=NCCc4cc(OC)c(OC)cc43)C2)cc1.
What is the InChIKey of 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid?
The InChIKey is QVLKBJGIBCYVGR-HKUYNNGSSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-34-21-6-4-20(5-7-21)29-27(33)30-11-9-17(14-26(31)32)19(16-30)12-23-22-15-25(36-3)24(35-2)13-18(22)8-10-28-23/h4-7,13,15,17,19H,8-12,14,16H2,1-3H3,(H,29,33)(H,31,32)/t17-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid has a molecular weight of 495.58 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 51136626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).