(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H47N5O3 — CID 126574417

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1nc3ccccc3n1C)C2
InChIInChI=1S/C37H47N5O3/c1-23-30(26-13-14-27-22-42(18-15-25(27)21-26)35-39-28-11-9-10-12-29(28)40(35)8)32(41-19-16-37(6,7)17-20-41)31(24(2)38-23)33(34(43)44)45-36(3,4)5/h9-14,21,33H,15-20,22H2,1-8H3,(H,43,44)/t33-/m0/s1
InChIKeyNNWRKDXHNBGMOB-XIFFEERXSA-N
MW609.82 g/mol
LogP7.38
Rot. Bonds6

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126574417) has the molecular formula C37H47N5O3 and a molecular weight of 609.82 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126574417
Molecular FormulaC37H47N5O3
Molecular Weight609.82 g/mol
Exact Mass609.37
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1nc3ccccc3n1C)C2
InChIInChI=1S/C37H47N5O3/c1-23-30(26-13-14-27-22-42(18-15-25(27)21-26)35-39-28-11-9-10-12-29(28)40(35)8)32(41-19-16-37(6,7)17-20-41)31(24(2)38-23)33(34(43)44)45-36(3,4)5/h9-14,21,33H,15-20,22H2,1-8H3,(H,43,44)/t33-/m0/s1
InChIKeyNNWRKDXHNBGMOB-XIFFEERXSA-N
XLogP7.38
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.82
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-(2-thiazolo[4,5-c]pyridin-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridyl]acetic acid
CID 126574422
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-[2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridyl]acetic acid
CID 126574431
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridyl]acetic acid
CID 135206627
2-Tert-butoxy-2-[3-(3,4-dimethylphenyl)-2,5-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-4-pyridyl]acetic acid
CID 145656321
US10065953, Example 6
CID 118909503
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[2-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridyl]acetic acid
CID 126574439
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-(2-thiazolo[5,4-b]pyridin-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridyl]acetic acid
CID 126574419
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[2-(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridyl]acetic acid
CID 126574441
US10065953, Example 2
CID 118903043
US10065953, Example 1
CID 118903053
(2S)-2-tert-butoxy-2-[5-[2-(4-chloro-7-methyl-9H-pyrimido[4,5-b]indol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-3-pyridyl]acetic acid
CID 126572659
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-[2-(5H-pyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridyl]acetic acid
CID 126572661

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126574417) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1nc3ccccc3n1C)C2.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NNWRKDXHNBGMOB-XIFFEERXSA-N. The full InChI is InChI=1S/C37H47N5O3/c1-23-30(26-13-14-27-22-42(18-15-25(27)21-26)35-39-28-11-9-10-12-29(28)40(35)8)32(41-19-16-37(6,7)17-20-41)31(24(2)38-23)33(34(43)44)45-36(3,4)5/h9-14,21,33H,15-20,22H2,1-8H3,(H,43,44)/t33-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 609.82 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126574417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).