2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

C37H50ClN3O4 — CID 145258048

IUPAC2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1cccc(Cl)c1CN1CCc2cc(-c3c(CO)nc(C)c(CC(=O)O)c3N3CCC(C)(C)CC3)ccc2C1
InChIInChI=1S/C33H40ClN3O3.C4H10O/c1-21-6-5-7-28(34)27(21)19-36-13-10-23-16-24(8-9-25(23)18-36)31-29(20-38)35-22(2)26(17-30(39)40)32(31)37-14-11-33(3,4)12-15-37;1-4(2,3)5/h5-9,16,38H,10-15,17-20H2,1-4H3,(H,39,40);5H,1-3H3
InChIKeyNUBSBBNYCZHNJC-UHFFFAOYSA-N
MW636.28 g/mol
LogP7.10
Rot. Bonds7

About 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (PubChem CID 145258048) has the molecular formula C37H50ClN3O4 and a molecular weight of 636.28 g/mol. Its IUPAC name is 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
PubChem CID145258048
Molecular FormulaC37H50ClN3O4
Molecular Weight636.28 g/mol
Exact Mass635.35
IUPAC Name2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1cccc(Cl)c1CN1CCc2cc(-c3c(CO)nc(C)c(CC(=O)O)c3N3CCC(C)(C)CC3)ccc2C1
InChIInChI=1S/C33H40ClN3O3.C4H10O/c1-21-6-5-7-28(34)27(21)19-36-13-10-23-16-24(8-9-25(23)18-36)31-29(20-38)35-22(2)26(17-30(39)40)32(31)37-14-11-33(3,4)12-15-37;1-4(2,3)5/h5-9,16,38H,10-15,17-20H2,1-4H3,(H,39,40);5H,1-3H3
InChIKeyNUBSBBNYCZHNJC-UHFFFAOYSA-N
XLogP7.10
TPSA97.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.28
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (CID 145258048) is 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1cccc(Cl)c1CN1CCc2cc(-c3c(CO)nc(C)c(CC(=O)O)c3N3CCC(C)(C)CC3)ccc2C1.
What is the InChIKey of 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The InChIKey is NUBSBBNYCZHNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O3.C4H10O/c1-21-6-5-7-28(34)27(21)19-36-13-10-23-16-24(8-9-25(23)18-36)31-29(20-38)35-22(2)26(17-30(39)40)32(31)37-14-11-33(3,4)12-15-37;1-4(2,3)5/h5-9,16,38H,10-15,17-20H2,1-4H3,(H,39,40);5H,1-3H3.
What are the key properties of 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol has a molecular weight of 636.28 g/mol, XLogP of 7.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 145258048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).