(2S)-2-[5-[2-(7-chloro-[1,3]thiazolo[5,4-c]pyridin-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

C35H42ClN5O3S — CID 126574415

IUPAC(2S)-2-[5-[2-(7-chloro-[1,3]thiazolo[5,4-c]pyridin-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(c1nc3c(Cl)cncc3s1)C2
InChIInChI=1S/C35H42ClN5O3S/c1-20-27(23-8-9-24-19-41(13-10-22(24)16-23)33-39-29-25(36)17-37-18-26(29)45-33)30(40-14-11-35(6,7)12-15-40)28(21(2)38-20)31(32(42)43)44-34(3,4)5/h8-9,16-18,31H,10-15,19H2,1-7H3,(H,42,43)/t31-/m0/s1
InChIKeyOUDMQEPDYKFLQE-HKBQPEDESA-N
MW648.27 g/mol
LogP8.15
Rot. Bonds6

About (2S)-2-[5-[2-(7-chloro-[1,3]thiazolo[5,4-c]pyridin-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-(7-chloro-[1,3]thiazolo[5,4-c]pyridin-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 126574415) has the molecular formula C35H42ClN5O3S and a molecular weight of 648.27 g/mol. Its IUPAC name is (2S)-2-[5-[2-(7-chloro-[1,3]thiazolo[5,4-c]pyridin-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-(7-chloro-[1,3]thiazolo[5,4-c]pyridin-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 CID126574415
Molecular FormulaC35H42ClN5O3S
Molecular Weight648.27 g/mol
Exact Mass647.27
IUPAC Name(2S)-2-[5-[2-(7-chloro-[1,3]thiazolo[5,4-c]pyridin-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(c1nc3c(Cl)cncc3s1)C2
InChIInChI=1S/C35H42ClN5O3S/c1-20-27(23-8-9-24-19-41(13-10-22(24)16-23)33-39-29-25(36)17-37-18-26(29)45-33)30(40-14-11-35(6,7)12-15-40)28(21(2)38-20)31(32(42)43)44-34(3,4)5/h8-9,16-18,31H,10-15,19H2,1-7H3,(H,42,43)/t31-/m0/s1
InChIKeyOUDMQEPDYKFLQE-HKBQPEDESA-N
XLogP8.15
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.27
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[5-[2-(7-chloro-[1,3]thiazolo[5,4-c]pyridin-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-(7-chloro-[1,3]thiazolo[5,4-c]pyridin-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-(7-chloro-[1,3]thiazolo[5,4-c]pyridin-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 126574415) is (2S)-2-[5-[2-(7-chloro-[1,3]thiazolo[5,4-c]pyridin-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-(7-chloro-[1,3]thiazolo[5,4-c]pyridin-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-(7-chloro-[1,3]thiazolo[5,4-c]pyridin-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(c1nc3c(Cl)cncc3s1)C2.
What is the InChIKey of (2S)-2-[5-[2-(7-chloro-[1,3]thiazolo[5,4-c]pyridin-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 OUDMQEPDYKFLQE-HKBQPEDESA-N. The full InChI is InChI=1S/C35H42ClN5O3S/c1-20-27(23-8-9-24-19-41(13-10-22(24)16-23)33-39-29-25(36)17-37-18-26(29)45-33)30(40-14-11-35(6,7)12-15-40)28(21(2)38-20)31(32(42)43)44-34(3,4)5/h8-9,16-18,31H,10-15,19H2,1-7H3,(H,42,43)/t31-/m0/s1.
What are the key properties of (2S)-2-[5-[2-(7-chloro-[1,3]thiazolo[5,4-c]pyridin-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-(7-chloro-[1,3]thiazolo[5,4-c]pyridin-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 648.27 g/mol, XLogP of 8.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-(7-chloro-[1,3]thiazolo[5,4-c]pyridin-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 126574415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).