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

C33H38N4O5 — CID 139353235

IUPAC5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[[(3S)-oxolan-3-yl]methyl]-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[C@@H]2CCOC2)C3)n1
InChIInChI=1S/C33H38N4O5/c1-21-6-4-7-27(29-8-5-9-30(35-29)37-32(40-3)28(16-34-37)33(38)39)31(21)42-20-25-11-10-24-18-36(14-12-26(24)22(25)2)17-23-13-15-41-19-23/h5,7-11,16,23H,4,6,12-15,17-20H2,1-3H3,(H,38,39)/t23-/m0/s1
InChIKeyIYMAVMXIKIBCOY-QHCPKHFHSA-N
MW570.69 g/mol
LogP5.35
Rot. Bonds9

About 5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[[(3S)-oxolan-3-yl]methyl]-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-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 139353235) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is 5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[[(3S)-oxolan-3-yl]methyl]-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-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID139353235
Molecular FormulaC33H38N4O5
Molecular Weight570.69 g/mol
Exact Mass570.28
IUPAC Name5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[[(3S)-oxolan-3-yl]methyl]-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[C@@H]2CCOC2)C3)n1
InChIInChI=1S/C33H38N4O5/c1-21-6-4-7-27(29-8-5-9-30(35-29)37-32(40-3)28(16-34-37)33(38)39)31(21)42-20-25-11-10-24-18-36(14-12-26(24)22(25)2)17-23-13-15-41-19-23/h5,7-11,16,23H,4,6,12-15,17-20H2,1-3H3,(H,38,39)/t23-/m0/s1
InChIKeyIYMAVMXIKIBCOY-QHCPKHFHSA-N
XLogP5.35
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[[(3S)-oxolan-3-yl]methyl]-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-[[(3S)-oxolan-3-yl]methyl]-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-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 139353235) is 5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[[(3S)-oxolan-3-yl]methyl]-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-[[(3S)-oxolan-3-yl]methyl]-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-[[(3S)-oxolan-3-yl]methyl]-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[C@@H]2CCOC2)C3)n1.
What is the InChIKey of 5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is IYMAVMXIKIBCOY-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-21-6-4-7-27(29-8-5-9-30(35-29)37-32(40-3)28(16-34-37)33(38)39)31(21)42-20-25-11-10-24-18-36(14-12-26(24)22(25)2)17-23-13-15-41-19-23/h5,7-11,16,23H,4,6,12-15,17-20H2,1-3H3,(H,38,39)/t23-/m0/s1.
What are the key properties of 5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[[(3S)-oxolan-3-yl]methyl]-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-[[(3S)-oxolan-3-yl]methyl]-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 570.69 g/mol, XLogP of 5.35, 9 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-[[(3S)-oxolan-3-yl]methyl]-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 139353235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).