(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone

C29H29N3O4 — CID 24981597

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone
SMILESCOc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C29H29N3O4/c1-19-8-10-23(11-9-19)32-18-25(28(30-32)21-6-5-7-24(14-21)34-2)29(33)31-13-12-20-15-26(35-3)27(36-4)16-22(20)17-31/h5-11,14-16,18H,12-13,17H2,1-4H3
InChIKeyPJEKLAGMFKCHJY-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.07
Rot. Bonds6

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone (PubChem CID 24981597) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone
PubChem CID24981597
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone
SMILESCOc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C29H29N3O4/c1-19-8-10-23(11-9-19)32-18-25(28(30-32)21-6-5-7-24(14-21)34-2)29(33)31-13-12-20-15-26(35-3)27(36-4)16-22(20)17-31/h5-11,14-16,18H,12-13,17H2,1-4H3
InChIKeyPJEKLAGMFKCHJY-UHFFFAOYSA-N
XLogP5.07
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone (CID 24981597) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone is COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone?
The InChIKey is PJEKLAGMFKCHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-19-8-10-23(11-9-19)32-18-25(28(30-32)21-6-5-7-24(14-21)34-2)29(33)31-13-12-20-15-26(35-3)27(36-4)16-22(20)17-31/h5-11,14-16,18H,12-13,17H2,1-4H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone has a molecular weight of 483.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 24981597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).