4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline

C29H29F3N6O2 — CID 3372347

IUPAC4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline
SMILESCOc1cc2c(cc1OC)CN(c1nc(N3CCN(c4cc(C(F)(F)F)ccn4)CC3)nc3ccccc13)CC2
InChIInChI=1S/C29H29F3N6O2/c1-39-24-15-19-8-10-38(18-20(19)16-25(24)40-2)27-22-5-3-4-6-23(22)34-28(35-27)37-13-11-36(12-14-37)26-17-21(7-9-33-26)29(30,31)32/h3-7,9,15-17H,8,10-14,18H2,1-2H3
InChIKeyNYWCUPKFRKOCAN-UHFFFAOYSA-N
MW550.59 g/mol
LogP4.95
Rot. Bonds5

About 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline (PubChem CID 3372347) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline.

Molecular Properties

Compound Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline
PubChem CID3372347
Molecular FormulaC29H29F3N6O2
Molecular Weight550.59 g/mol
Exact Mass550.23
IUPAC Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline
SMILESCOc1cc2c(cc1OC)CN(c1nc(N3CCN(c4cc(C(F)(F)F)ccn4)CC3)nc3ccccc13)CC2
InChIInChI=1S/C29H29F3N6O2/c1-39-24-15-19-8-10-38(18-20(19)16-25(24)40-2)27-22-5-3-4-6-23(22)34-28(35-27)37-13-11-36(12-14-37)26-17-21(7-9-33-26)29(30,31)32/h3-7,9,15-17H,8,10-14,18H2,1-2H3
InChIKeyNYWCUPKFRKOCAN-UHFFFAOYSA-N
XLogP4.95
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline 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 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline?
The IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline (CID 3372347) is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline.
What is the SMILES notation for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline?
The canonical SMILES for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline is COc1cc2c(cc1OC)CN(c1nc(N3CCN(c4cc(C(F)(F)F)ccn4)CC3)nc3ccccc13)CC2.
What is the InChIKey of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline?
The InChIKey is NYWCUPKFRKOCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-39-24-15-19-8-10-38(18-20(19)16-25(24)40-2)27-22-5-3-4-6-23(22)34-28(35-27)37-13-11-36(12-14-37)26-17-21(7-9-33-26)29(30,31)32/h3-7,9,15-17H,8,10-14,18H2,1-2H3.
What are the key properties of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline?
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline has a molecular weight of 550.59 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline is sourced from PubChem (CID 3372347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).