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

C43H52N4O5 — CID 126602064

IUPAC(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-6-[3-(oxan-4-yl)propyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(N2CCc3cc(-c4c(CCCC5CCOCC5)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)ncn1
InChIInChI=1S/C43H52N4O5/c1-27-22-37(45-26-44-27)47-18-15-30-23-32(11-12-34(30)25-47)39-35(10-6-8-29-16-20-50-21-17-29)46-28(2)38(41(42(48)49)52-43(3,4)5)40(39)33-13-14-36-31(24-33)9-7-19-51-36/h11-14,22-24,26,29,41H,6-10,15-21,25H2,1-5H3,(H,48,49)/t41-/m0/s1
InChIKeyAOVRJRIEUMNCLZ-RWYGWLOXSA-N
MW704.91 g/mol
LogP8.40
Rot. Bonds10

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

(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-6-[3-(oxan-4-yl)propyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126602064) has the molecular formula C43H52N4O5 and a molecular weight of 704.91 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-6-[3-(oxan-4-yl)propyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-6-[3-(oxan-4-yl)propyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126602064
Molecular FormulaC43H52N4O5
Molecular Weight704.91 g/mol
Exact Mass704.39
IUPAC Name(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-6-[3-(oxan-4-yl)propyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(N2CCc3cc(-c4c(CCCC5CCOCC5)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)ncn1
InChIInChI=1S/C43H52N4O5/c1-27-22-37(45-26-44-27)47-18-15-30-23-32(11-12-34(30)25-47)39-35(10-6-8-29-16-20-50-21-17-29)46-28(2)38(41(42(48)49)52-43(3,4)5)40(39)33-13-14-36-31(24-33)9-7-19-51-36/h11-14,22-24,26,29,41H,6-10,15-21,25H2,1-5H3,(H,48,49)/t41-/m0/s1
InChIKeyAOVRJRIEUMNCLZ-RWYGWLOXSA-N
XLogP8.40
TPSA106.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.91
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-6-[3-(oxan-4-yl)propyl]-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-6-[3-(oxan-4-yl)propyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-6-[3-(oxan-4-yl)propyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126602064) is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-6-[3-(oxan-4-yl)propyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-6-[3-(oxan-4-yl)propyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-6-[3-(oxan-4-yl)propyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(N2CCc3cc(-c4c(CCCC5CCOCC5)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)ncn1.
What is the InChIKey of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-6-[3-(oxan-4-yl)propyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is AOVRJRIEUMNCLZ-RWYGWLOXSA-N. The full InChI is InChI=1S/C43H52N4O5/c1-27-22-37(45-26-44-27)47-18-15-30-23-32(11-12-34(30)25-47)39-35(10-6-8-29-16-20-50-21-17-29)46-28(2)38(41(42(48)49)52-43(3,4)5)40(39)33-13-14-36-31(24-33)9-7-19-51-36/h11-14,22-24,26,29,41H,6-10,15-21,25H2,1-5H3,(H,48,49)/t41-/m0/s1.
What are the key properties of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-6-[3-(oxan-4-yl)propyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-6-[3-(oxan-4-yl)propyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 704.91 g/mol, XLogP of 8.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-6-[3-(oxan-4-yl)propyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126602064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).