5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

C32H36N4O5 — CID 153391471

IUPAC5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCOc1c(C(=O)O)cnn1-c1cccc(C2=CCCC(C)=C2OCc2ccc3c(c2C)CCN([C@@H]2CCOC2)C3)n1
InChIInChI=1S/C32H36N4O5/c1-20-6-4-7-26(28-8-5-9-29(34-28)36-31(39-3)27(16-33-36)32(37)38)30(20)41-18-23-11-10-22-17-35(24-13-15-40-19-24)14-12-25(22)21(23)2/h5,7-11,16,24H,4,6,12-15,17-19H2,1-3H3,(H,37,38)/t24-/m1/s1
InChIKeyFTCOSKAZOWXWOC-XMMPIXPASA-N
MW556.66 g/mol
LogP5.10
Rot. Bonds8

About 5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 153391471) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is 5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID153391471
Molecular FormulaC32H36N4O5
Molecular Weight556.66 g/mol
Exact Mass556.27
IUPAC Name5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCOc1c(C(=O)O)cnn1-c1cccc(C2=CCCC(C)=C2OCc2ccc3c(c2C)CCN([C@@H]2CCOC2)C3)n1
InChIInChI=1S/C32H36N4O5/c1-20-6-4-7-26(28-8-5-9-29(34-28)36-31(39-3)27(16-33-36)32(37)38)30(20)41-18-23-11-10-22-17-35(24-13-15-40-19-24)14-12-25(22)21(23)2/h5,7-11,16,24H,4,6,12-15,17-19H2,1-3H3,(H,37,38)/t24-/m1/s1
InChIKeyFTCOSKAZOWXWOC-XMMPIXPASA-N
XLogP5.10
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 153391471) is 5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is COc1c(C(=O)O)cnn1-c1cccc(C2=CCCC(C)=C2OCc2ccc3c(c2C)CCN([C@@H]2CCOC2)C3)n1.
What is the InChIKey of 5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is FTCOSKAZOWXWOC-XMMPIXPASA-N. The full InChI is InChI=1S/C32H36N4O5/c1-20-6-4-7-26(28-8-5-9-29(34-28)36-31(39-3)27(16-33-36)32(37)38)30(20)41-18-23-11-10-22-17-35(24-13-15-40-19-24)14-12-25(22)21(23)2/h5,7-11,16,24H,4,6,12-15,17-19H2,1-3H3,(H,37,38)/t24-/m1/s1.
What are the key properties of 5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 556.66 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 153391471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).