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

C36H43ClN4O3S — CID 126574425

IUPAC(2S)-2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-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(c1nc3ccc(Cl)cc3s1)C2
InChIInChI=1S/C36H43ClN4O3S/c1-21-29(24-8-9-25-20-41(15-12-23(25)18-24)34-39-27-11-10-26(37)19-28(27)45-34)31(40-16-13-36(6,7)14-17-40)30(22(2)38-21)32(33(42)43)44-35(3,4)5/h8-11,18-19,32H,12-17,20H2,1-7H3,(H,42,43)/t32-/m0/s1
InChIKeyCKGNPFQVWLPKBG-YTTGMZPUSA-N
MW647.29 g/mol
LogP8.76
Rot. Bonds6

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

(2S)-2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126574425) has the molecular formula C36H43ClN4O3S and a molecular weight of 647.29 g/mol. Its IUPAC name is (2S)-2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126574425
Molecular FormulaC36H43ClN4O3S
Molecular Weight647.29 g/mol
Exact Mass646.27
IUPAC Name(2S)-2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-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(c1nc3ccc(Cl)cc3s1)C2
InChIInChI=1S/C36H43ClN4O3S/c1-21-29(24-8-9-25-20-41(15-12-23(25)18-24)34-39-27-11-10-26(37)19-28(27)45-34)31(40-16-13-36(6,7)14-17-40)30(22(2)38-21)32(33(42)43)44-35(3,4)5/h8-11,18-19,32H,12-17,20H2,1-7H3,(H,42,43)/t32-/m0/s1
InChIKeyCKGNPFQVWLPKBG-YTTGMZPUSA-N
XLogP8.76
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.29
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126574425) is (2S)-2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-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(c1nc3ccc(Cl)cc3s1)C2.
What is the InChIKey of (2S)-2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CKGNPFQVWLPKBG-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H43ClN4O3S/c1-21-29(24-8-9-25-20-41(15-12-23(25)18-24)34-39-27-11-10-26(37)19-28(27)45-34)31(40-16-13-36(6,7)14-17-40)30(22(2)38-21)32(33(42)43)44-35(3,4)5/h8-11,18-19,32H,12-17,20H2,1-7H3,(H,42,43)/t32-/m0/s1.
What are the key properties of (2S)-2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 647.29 g/mol, XLogP of 8.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126574425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).