(2S)-2-[5-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H41ClN2O4 — CID 126601986

IUPAC(2S)-2-[5-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-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(-c2ccc3c(c2)CCCO3)c1-c1ccc2c(c1)CCN(Cc1ccccc1Cl)C2
InChIInChI=1S/C38H41ClN2O4/c1-23-33(27-12-13-29-21-41(17-16-25(29)19-27)22-30-9-6-7-11-31(30)39)35(28-14-15-32-26(20-28)10-8-18-44-32)34(24(2)40-23)36(37(42)43)45-38(3,4)5/h6-7,9,11-15,19-20,36H,8,10,16-18,21-22H2,1-5H3,(H,42,43)/t36-/m0/s1
InChIKeyFMIDLEVZOKPOFV-BHVANESWSA-N
MW625.21 g/mol
LogP8.51
Rot. Bonds7

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

(2S)-2-[5-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126601986) has the molecular formula C38H41ClN2O4 and a molecular weight of 625.21 g/mol. Its IUPAC name is (2S)-2-[5-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126601986
Molecular FormulaC38H41ClN2O4
Molecular Weight625.21 g/mol
Exact Mass624.28
IUPAC Name(2S)-2-[5-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-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(-c2ccc3c(c2)CCCO3)c1-c1ccc2c(c1)CCN(Cc1ccccc1Cl)C2
InChIInChI=1S/C38H41ClN2O4/c1-23-33(27-12-13-29-21-41(17-16-25(29)19-27)22-30-9-6-7-11-31(30)39)35(28-14-15-32-26(20-28)10-8-18-44-32)34(24(2)40-23)36(37(42)43)45-38(3,4)5/h6-7,9,11-15,19-20,36H,8,10,16-18,21-22H2,1-5H3,(H,42,43)/t36-/m0/s1
InChIKeyFMIDLEVZOKPOFV-BHVANESWSA-N
XLogP8.51
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.21
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[5-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-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-[5-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126601986) is (2S)-2-[5-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-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(-c2ccc3c(c2)CCCO3)c1-c1ccc2c(c1)CCN(Cc1ccccc1Cl)C2.
What is the InChIKey of (2S)-2-[5-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FMIDLEVZOKPOFV-BHVANESWSA-N. The full InChI is InChI=1S/C38H41ClN2O4/c1-23-33(27-12-13-29-21-41(17-16-25(29)19-27)22-30-9-6-7-11-31(30)39)35(28-14-15-32-26(20-28)10-8-18-44-32)34(24(2)40-23)36(37(42)43)45-38(3,4)5/h6-7,9,11-15,19-20,36H,8,10,16-18,21-22H2,1-5H3,(H,42,43)/t36-/m0/s1.
What are the key properties of (2S)-2-[5-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 625.21 g/mol, XLogP of 8.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126601986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).