1-[6-[(3Z)-4-[[2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylhexa-1,3,5-trien-3-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid

C35H40N4O5 — CID 153391436

IUPAC1-[6-[(3Z)-4-[[2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylhexa-1,3,5-trien-3-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid
SMILESC=C/C(=C(/OCc1ccc2c(c1)CCN(C1C3CCOC3C1(C)C)C2)C(=C)C)c1cccc(-n2ncc(C(=O)O)c2OC)n1
InChIInChI=1S/C35H40N4O5/c1-7-25(28-9-8-10-29(37-28)39-33(42-6)27(18-36-39)34(40)41)30(21(2)3)44-20-22-11-12-24-19-38(15-13-23(24)17-22)31-26-14-16-43-32(26)35(31,4)5/h7-12,17-18,26,31-32H,1-2,13-16,19-20H2,3-6H3,(H,40,41)/b30-25-
InChIKeyKYABDZJCHZQHCD-JVCXMKTPSA-N
MW596.73 g/mol
LogP5.84
Rot. Bonds10

About 1-[6-[(3Z)-4-[[2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylhexa-1,3,5-trien-3-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid

1-[6-[(3Z)-4-[[2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylhexa-1,3,5-trien-3-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid (PubChem CID 153391436) has the molecular formula C35H40N4O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is 1-[6-[(3Z)-4-[[2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylhexa-1,3,5-trien-3-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[(3Z)-4-[[2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylhexa-1,3,5-trien-3-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid
PubChem CID153391436
Molecular FormulaC35H40N4O5
Molecular Weight596.73 g/mol
Exact Mass596.30
IUPAC Name1-[6-[(3Z)-4-[[2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylhexa-1,3,5-trien-3-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid
SMILESC=C/C(=C(/OCc1ccc2c(c1)CCN(C1C3CCOC3C1(C)C)C2)C(=C)C)c1cccc(-n2ncc(C(=O)O)c2OC)n1
InChIInChI=1S/C35H40N4O5/c1-7-25(28-9-8-10-29(37-28)39-33(42-6)27(18-36-39)34(40)41)30(21(2)3)44-20-22-11-12-24-19-38(15-13-23(24)17-22)31-26-14-16-43-32(26)35(31,4)5/h7-12,17-18,26,31-32H,1-2,13-16,19-20H2,3-6H3,(H,40,41)/b30-25-
InChIKeyKYABDZJCHZQHCD-JVCXMKTPSA-N
XLogP5.84
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[6-[(3Z)-4-[[2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylhexa-1,3,5-trien-3-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3Z)-4-[[2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylhexa-1,3,5-trien-3-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[(3Z)-4-[[2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylhexa-1,3,5-trien-3-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid (CID 153391436) is 1-[6-[(3Z)-4-[[2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylhexa-1,3,5-trien-3-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[(3Z)-4-[[2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylhexa-1,3,5-trien-3-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[(3Z)-4-[[2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylhexa-1,3,5-trien-3-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid is C=C/C(=C(/OCc1ccc2c(c1)CCN(C1C3CCOC3C1(C)C)C2)C(=C)C)c1cccc(-n2ncc(C(=O)O)c2OC)n1.
What is the InChIKey of 1-[6-[(3Z)-4-[[2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylhexa-1,3,5-trien-3-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid?
The InChIKey is KYABDZJCHZQHCD-JVCXMKTPSA-N. The full InChI is InChI=1S/C35H40N4O5/c1-7-25(28-9-8-10-29(37-28)39-33(42-6)27(18-36-39)34(40)41)30(21(2)3)44-20-22-11-12-24-19-38(15-13-23(24)17-22)31-26-14-16-43-32(26)35(31,4)5/h7-12,17-18,26,31-32H,1-2,13-16,19-20H2,3-6H3,(H,40,41)/b30-25-.
What are the key properties of 1-[6-[(3Z)-4-[[2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylhexa-1,3,5-trien-3-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid?
1-[6-[(3Z)-4-[[2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylhexa-1,3,5-trien-3-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid has a molecular weight of 596.73 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3Z)-4-[[2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylhexa-1,3,5-trien-3-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid is sourced from PubChem (CID 153391436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).