(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

C33H38N4O4 — CID 118681015

IUPAC(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1c(COc2ccccc2-c2ccnc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C1CCOCC1)C2
InChIInChI=1S/C33H38N4O4/c1-22-24(7-6-23-19-36(14-9-27(22)23)26-10-16-40-17-11-26)21-41-30-5-3-2-4-28(30)29-8-13-34-32(35-29)37-15-12-33(31(38)39)18-25(33)20-37/h2-8,13,25-26H,9-12,14-21H2,1H3,(H,38,39)/t25-,33+/m0/s1
InChIKeyACAVACLTTKUTCL-OGVWKLGRSA-N
MW554.69 g/mol
LogP4.87
Rot. Bonds7

About (1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 118681015) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is (1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID118681015
Molecular FormulaC33H38N4O4
Molecular Weight554.69 g/mol
Exact Mass554.29
IUPAC Name(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1c(COc2ccccc2-c2ccnc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C1CCOCC1)C2
InChIInChI=1S/C33H38N4O4/c1-22-24(7-6-23-19-36(14-9-27(22)23)26-10-16-40-17-11-26)21-41-30-5-3-2-4-28(30)29-8-13-34-32(35-29)37-15-12-33(31(38)39)18-25(33)20-37/h2-8,13,25-26H,9-12,14-21H2,1H3,(H,38,39)/t25-,33+/m0/s1
InChIKeyACAVACLTTKUTCL-OGVWKLGRSA-N
XLogP4.87
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The IUPAC name of (1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 118681015) is (1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.
What is the SMILES notation for (1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The canonical SMILES for (1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is Cc1c(COc2ccccc2-c2ccnc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C1CCOCC1)C2.
What is the InChIKey of (1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is ACAVACLTTKUTCL-OGVWKLGRSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-22-24(7-6-23-19-36(14-9-27(22)23)26-10-16-40-17-11-26)21-41-30-5-3-2-4-28(30)29-8-13-34-32(35-29)37-15-12-33(31(38)39)18-25(33)20-37/h2-8,13,25-26H,9-12,14-21H2,1H3,(H,38,39)/t25-,33+/m0/s1.
What are the key properties of (1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 554.69 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 118681015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).