(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C33H38N4O4 — CID 118681020

IUPAC(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCc1cc(COc2c(C)cccc2-c2ccnc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)cc2c1CN(C1CCOCC1)CC2
InChIInChI=1S/C33H38N4O4/c1-21-4-3-5-27(29-6-10-34-32(35-29)37-17-25-16-33(25,20-37)31(38)39)30(21)41-19-23-14-22(2)28-18-36(11-7-24(28)15-23)26-8-12-40-13-9-26/h3-6,10,14-15,25-26H,7-9,11-13,16-20H2,1-2H3,(H,38,39)/t25-,33-/m0/s1
InChIKeyTYFKJBJQVFUOPI-JQJBXXCASA-N
MW554.69 g/mol
LogP4.79
Rot. Bonds7

About (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 118681020) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID118681020
Molecular FormulaC33H38N4O4
Molecular Weight554.69 g/mol
Exact Mass554.29
IUPAC Name(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCc1cc(COc2c(C)cccc2-c2ccnc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)cc2c1CN(C1CCOCC1)CC2
InChIInChI=1S/C33H38N4O4/c1-21-4-3-5-27(29-6-10-34-32(35-29)37-17-25-16-33(25,20-37)31(38)39)30(21)41-19-23-14-22(2)28-18-36(11-7-24(28)15-23)26-8-12-40-13-9-26/h3-6,10,14-15,25-26H,7-9,11-13,16-20H2,1-2H3,(H,38,39)/t25-,33-/m0/s1
InChIKeyTYFKJBJQVFUOPI-JQJBXXCASA-N
XLogP4.79
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 ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 118681020) is (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is Cc1cc(COc2c(C)cccc2-c2ccnc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)cc2c1CN(C1CCOCC1)CC2.
What is the InChIKey of (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is TYFKJBJQVFUOPI-JQJBXXCASA-N. The full InChI is InChI=1S/C33H38N4O4/c1-21-4-3-5-27(29-6-10-34-32(35-29)37-17-25-16-33(25,20-37)31(38)39)30(21)41-19-23-14-22(2)28-18-36(11-7-24(28)15-23)26-8-12-40-13-9-26/h3-6,10,14-15,25-26H,7-9,11-13,16-20H2,1-2H3,(H,38,39)/t25-,33-/m0/s1.
What are the key properties of (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 554.69 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 118681020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).