[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline

C33H35N3O3 — CID 175331417

IUPAC[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline
SMILESO=C(c1cc(OCC2CCOCC2)nc(C2CC2)c1)N1CCc2ccccc2C1.c1ccc2ncccc2c1
InChIInChI=1S/C24H28N2O3.C9H7N/c27-24(26-10-7-18-3-1-2-4-20(18)15-26)21-13-22(19-5-6-19)25-23(14-21)29-16-17-8-11-28-12-9-17;1-2-6-9-8(4-1)5-3-7-10-9/h1-4,13-14,17,19H,5-12,15-16H2;1-7H
InChIKeyJJIMJDSXVIMKRQ-UHFFFAOYSA-N
MW521.66 g/mol
LogP6.20
Rot. Bonds5

About [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline

[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline (PubChem CID 175331417) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline.

Molecular Properties

Compound Name[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline
PubChem CID175331417
Molecular FormulaC33H35N3O3
Molecular Weight521.66 g/mol
Exact Mass521.27
IUPAC Name[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline
SMILESO=C(c1cc(OCC2CCOCC2)nc(C2CC2)c1)N1CCc2ccccc2C1.c1ccc2ncccc2c1
InChIInChI=1S/C24H28N2O3.C9H7N/c27-24(26-10-7-18-3-1-2-4-20(18)15-26)21-13-22(19-5-6-19)25-23(14-21)29-16-17-8-11-28-12-9-17;1-2-6-9-8(4-1)5-3-7-10-9/h1-4,13-14,17,19H,5-12,15-16H2;1-7H
InChIKeyJJIMJDSXVIMKRQ-UHFFFAOYSA-N
XLogP6.20
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline?
The IUPAC name of [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline (CID 175331417) is [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline.
What is the SMILES notation for [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline?
The canonical SMILES for [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline is O=C(c1cc(OCC2CCOCC2)nc(C2CC2)c1)N1CCc2ccccc2C1.c1ccc2ncccc2c1.
What is the InChIKey of [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline?
The InChIKey is JJIMJDSXVIMKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3.C9H7N/c27-24(26-10-7-18-3-1-2-4-20(18)15-26)21-13-22(19-5-6-19)25-23(14-21)29-16-17-8-11-28-12-9-17;1-2-6-9-8(4-1)5-3-7-10-9/h1-4,13-14,17,19H,5-12,15-16H2;1-7H.
What are the key properties of [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline?
[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline has a molecular weight of 521.66 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline is sourced from PubChem (CID 175331417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).