propan-2-yl 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C40H54ClN3O3 — CID 126573157

IUPACpropan-2-yl 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1cccc(Cl)c1CN1CCc2cc(-c3c(C)nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c3N3CCCC(C)(C)C3)ccc2C1
InChIInChI=1S/C40H54ClN3O3/c1-25(2)46-38(45)37(47-39(6,7)8)35-28(5)42-27(4)34(36(35)44-19-12-18-40(9,10)24-44)30-15-16-31-22-43(20-17-29(31)21-30)23-32-26(3)13-11-14-33(32)41/h11,13-16,21,25,37H,12,17-20,22-24H2,1-10H3
InChIKeyJNTWOABFLNLYGJ-UHFFFAOYSA-N
MW660.34 g/mol
LogP9.32
Rot. Bonds8

About propan-2-yl 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 126573157) has the molecular formula C40H54ClN3O3 and a molecular weight of 660.34 g/mol. Its IUPAC name is propan-2-yl 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID126573157
Molecular FormulaC40H54ClN3O3
Molecular Weight660.34 g/mol
Exact Mass659.39
IUPAC Namepropan-2-yl 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1cccc(Cl)c1CN1CCc2cc(-c3c(C)nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c3N3CCCC(C)(C)C3)ccc2C1
InChIInChI=1S/C40H54ClN3O3/c1-25(2)46-38(45)37(47-39(6,7)8)35-28(5)42-27(4)34(36(35)44-19-12-18-40(9,10)24-44)30-15-16-31-22-43(20-17-29(31)21-30)23-32-26(3)13-11-14-33(32)41/h11,13-16,21,25,37H,12,17-20,22-24H2,1-10H3
InChIKeyJNTWOABFLNLYGJ-UHFFFAOYSA-N
XLogP9.32
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.34
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 137432216
propan-2-yl (2S)-2-[6-(bromomethyl)-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 126572087
propan-2-yl (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 135207163
2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752321
(2S)-2-[6-(azetidin-1-ylmethyl)-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126572043
(2S)-2-[6-(bromomethyl)-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752290
2-[6-(bromomethyl)-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752291
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126573135
2-[5-[2-[(2,3-dimethylphenyl)methyl]-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 137432284
2-[5-[2-[(2,4-dichloro-6-ethoxyphenyl)methyl]-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 137432292
(2S)-2-[2-chloro-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135207188
tert-butyl 6-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126573954

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of propan-2-yl 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 126573157) is propan-2-yl 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for propan-2-yl 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for propan-2-yl 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1cccc(Cl)c1CN1CCc2cc(-c3c(C)nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c3N3CCCC(C)(C)C3)ccc2C1.
What is the InChIKey of propan-2-yl 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is JNTWOABFLNLYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54ClN3O3/c1-25(2)46-38(45)37(47-39(6,7)8)35-28(5)42-27(4)34(36(35)44-19-12-18-40(9,10)24-44)30-15-16-31-22-43(20-17-29(31)21-30)23-32-26(3)13-11-14-33(32)41/h11,13-16,21,25,37H,12,17-20,22-24H2,1-10H3.
What are the key properties of propan-2-yl 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
propan-2-yl 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 660.34 g/mol, XLogP of 9.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 126573157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).