(3R)-3-methyl-1-[6-[5-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid

C29H33N3O3 — CID 146351038

IUPAC(3R)-3-methyl-1-[6-[5-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(OCc2cc(C)c3c(c2)CCNC3)c(-c2cccc(N3CC[C@@](C)(C(=O)O)C3)n2)c1
InChIInChI=1S/C29H33N3O3/c1-19-7-8-26(35-17-21-14-20(2)24-16-30-11-9-22(24)15-21)23(13-19)25-5-4-6-27(31-25)32-12-10-29(3,18-32)28(33)34/h4-8,13-15,30H,9-12,16-18H2,1-3H3,(H,33,34)/t29-/m1/s1
InChIKeyZEKIIPGBWBFCAM-GDLZYMKVSA-N
MW471.60 g/mol
LogP4.89
Rot. Bonds6

About (3R)-3-methyl-1-[6-[5-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid

(3R)-3-methyl-1-[6-[5-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 146351038) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (3R)-3-methyl-1-[6-[5-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-methyl-1-[6-[5-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
PubChem CID146351038
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name(3R)-3-methyl-1-[6-[5-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(OCc2cc(C)c3c(c2)CCNC3)c(-c2cccc(N3CC[C@@](C)(C(=O)O)C3)n2)c1
InChIInChI=1S/C29H33N3O3/c1-19-7-8-26(35-17-21-14-20(2)24-16-30-11-9-22(24)15-21)23(13-19)25-5-4-6-27(31-25)32-12-10-29(3,18-32)28(33)34/h4-8,13-15,30H,9-12,16-18H2,1-3H3,(H,33,34)/t29-/m1/s1
InChIKeyZEKIIPGBWBFCAM-GDLZYMKVSA-N
XLogP4.89
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-methyl-1-[6-[5-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (1R,5R)-3-[6-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118681571
tert-butyl 6-[[2-[6-[(1R,5R)-1-methoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-4-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118681378
tert-butyl (3S,4S)-3-ethoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate;tert-butyl (3R,4R)-3-ethoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate;tert-butyl (3S,4S)-3-ethoxy-1-[6-[5-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[(4-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 158482390
methyl (1R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 146351040
tert-butyl (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate;tert-butyl (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate;tert-butyl (3S,4S)-3-methoxy-1-[6-[3-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 159131144
tert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 118681718
[(2S,3R)-2,3-dimethyl-1-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanediol
CID 146351036
methyl (1R,5R)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118681593
(1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118681037
(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[8-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 159424178
(1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 146351013
4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid
CID 66548764

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[6-[5-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-3-methyl-1-[6-[5-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid (CID 146351038) is (3R)-3-methyl-1-[6-[5-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-methyl-1-[6-[5-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-methyl-1-[6-[5-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid is Cc1ccc(OCc2cc(C)c3c(c2)CCNC3)c(-c2cccc(N3CC[C@@](C)(C(=O)O)C3)n2)c1.
What is the InChIKey of (3R)-3-methyl-1-[6-[5-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZEKIIPGBWBFCAM-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-19-7-8-26(35-17-21-14-20(2)24-16-30-11-9-22(24)15-21)23(13-19)25-5-4-6-27(31-25)32-12-10-29(3,18-32)28(33)34/h4-8,13-15,30H,9-12,16-18H2,1-3H3,(H,33,34)/t29-/m1/s1.
What are the key properties of (3R)-3-methyl-1-[6-[5-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
(3R)-3-methyl-1-[6-[5-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 471.60 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-[6-[5-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146351038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).