(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H46N6O4 — CID 126574427

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1nc(N2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4N4CCC(C)(C)CC4)ccc3C2)c2cc[nH]c2n1
InChIInChI=1S/C36H46N6O4/c1-21-27(29(41-17-13-36(6,7)14-18-41)28(22(2)38-21)30(33(43)44)46-35(3,4)5)24-9-10-25-20-42(16-12-23(25)19-24)32-26-11-15-37-31(26)39-34(40-32)45-8/h9-11,15,19,30H,12-14,16-18,20H2,1-8H3,(H,43,44)(H,37,39,40)/t30-/m0/s1
InChIKeyGXQVCQCOKVYXJI-PMERELPUSA-N
MW626.80 g/mol
LogP6.78
Rot. Bonds7

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126574427) has the molecular formula C36H46N6O4 and a molecular weight of 626.80 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126574427
Molecular FormulaC36H46N6O4
Molecular Weight626.80 g/mol
Exact Mass626.36
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1nc(N2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4N4CCC(C)(C)CC4)ccc3C2)c2cc[nH]c2n1
InChIInChI=1S/C36H46N6O4/c1-21-27(29(41-17-13-36(6,7)14-18-41)28(22(2)38-21)30(33(43)44)46-35(3,4)5)24-9-10-25-20-42(16-12-23(25)19-24)32-26-11-15-37-31(26)39-34(40-32)45-8/h9-11,15,19,30H,12-14,16-18,20H2,1-8H3,(H,43,44)(H,37,39,40)/t30-/m0/s1
InChIKeyGXQVCQCOKVYXJI-PMERELPUSA-N
XLogP6.78
TPSA116.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-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-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126574427) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1nc(N2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4N4CCC(C)(C)CC4)ccc3C2)c2cc[nH]c2n1.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is GXQVCQCOKVYXJI-PMERELPUSA-N. The full InChI is InChI=1S/C36H46N6O4/c1-21-27(29(41-17-13-36(6,7)14-18-41)28(22(2)38-21)30(33(43)44)46-35(3,4)5)24-9-10-25-20-42(16-12-23(25)19-24)32-26-11-15-37-31(26)39-34(40-32)45-8/h9-11,15,19,30H,12-14,16-18,20H2,1-8H3,(H,43,44)(H,37,39,40)/t30-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 626.80 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126574427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).