2-[6-[3-methyl-2-[[2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-propan-2-yloxy-3,4-dihydropyrazole-4-carboxylic acid

C34H40N4O5 — CID 139353008

IUPAC2-[6-[3-methyl-2-[[2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-propan-2-yloxy-3,4-dihydropyrazole-4-carboxylic acid
SMILESCc1cccc(-c2cccc(N3N=CC(C(=O)O)C3OC(C)C)n2)c1OCc1ccc2c(c1)CCN([C@H]1CCCOC1)C2
InChIInChI=1S/C34H40N4O5/c1-22(2)43-33-29(34(39)40)18-35-38(33)31-11-5-10-30(36-31)28-9-4-7-23(3)32(28)42-20-24-12-13-26-19-37(15-14-25(26)17-24)27-8-6-16-41-21-27/h4-5,7,9-13,17-18,22,27,29,33H,6,8,14-16,19-21H2,1-3H3,(H,39,40)/t27-,29?,33?/m0/s1
InChIKeyNPPOAZQWYWZLJE-KIIYZTFASA-N
MW584.72 g/mol
LogP5.43
Rot. Bonds9

About 2-[6-[3-methyl-2-[[2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-propan-2-yloxy-3,4-dihydropyrazole-4-carboxylic acid

2-[6-[3-methyl-2-[[2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-propan-2-yloxy-3,4-dihydropyrazole-4-carboxylic acid (PubChem CID 139353008) has the molecular formula C34H40N4O5 and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-[6-[3-methyl-2-[[2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-propan-2-yloxy-3,4-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-[3-methyl-2-[[2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-propan-2-yloxy-3,4-dihydropyrazole-4-carboxylic acid
PubChem CID139353008
Molecular FormulaC34H40N4O5
Molecular Weight584.72 g/mol
Exact Mass584.30
IUPAC Name2-[6-[3-methyl-2-[[2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-propan-2-yloxy-3,4-dihydropyrazole-4-carboxylic acid
SMILESCc1cccc(-c2cccc(N3N=CC(C(=O)O)C3OC(C)C)n2)c1OCc1ccc2c(c1)CCN([C@H]1CCCOC1)C2
InChIInChI=1S/C34H40N4O5/c1-22(2)43-33-29(34(39)40)18-35-38(33)31-11-5-10-30(36-31)28-9-4-7-23(3)32(28)42-20-24-12-13-26-19-37(15-14-25(26)17-24)27-8-6-16-41-21-27/h4-5,7,9-13,17-18,22,27,29,33H,6,8,14-16,19-21H2,1-3H3,(H,39,40)/t27-,29?,33?/m0/s1
InChIKeyNPPOAZQWYWZLJE-KIIYZTFASA-N
XLogP5.43
TPSA96.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-[3-methyl-2-[[2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-propan-2-yloxy-3,4-dihydropyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-methyl-2-[[2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-propan-2-yloxy-3,4-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 2-[6-[3-methyl-2-[[2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-propan-2-yloxy-3,4-dihydropyrazole-4-carboxylic acid (CID 139353008) is 2-[6-[3-methyl-2-[[2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-propan-2-yloxy-3,4-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 2-[6-[3-methyl-2-[[2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-propan-2-yloxy-3,4-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 2-[6-[3-methyl-2-[[2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-propan-2-yloxy-3,4-dihydropyrazole-4-carboxylic acid is Cc1cccc(-c2cccc(N3N=CC(C(=O)O)C3OC(C)C)n2)c1OCc1ccc2c(c1)CCN([C@H]1CCCOC1)C2.
What is the InChIKey of 2-[6-[3-methyl-2-[[2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-propan-2-yloxy-3,4-dihydropyrazole-4-carboxylic acid?
The InChIKey is NPPOAZQWYWZLJE-KIIYZTFASA-N. The full InChI is InChI=1S/C34H40N4O5/c1-22(2)43-33-29(34(39)40)18-35-38(33)31-11-5-10-30(36-31)28-9-4-7-23(3)32(28)42-20-24-12-13-26-19-37(15-14-25(26)17-24)27-8-6-16-41-21-27/h4-5,7,9-13,17-18,22,27,29,33H,6,8,14-16,19-21H2,1-3H3,(H,39,40)/t27-,29?,33?/m0/s1.
What are the key properties of 2-[6-[3-methyl-2-[[2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-propan-2-yloxy-3,4-dihydropyrazole-4-carboxylic acid?
2-[6-[3-methyl-2-[[2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-propan-2-yloxy-3,4-dihydropyrazole-4-carboxylic acid has a molecular weight of 584.72 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-methyl-2-[[2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-propan-2-yloxy-3,4-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 139353008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).