1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol

C31H31F3N4O3 — CID 3715853

IUPAC1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
SMILESCOc1cc2c(cc1OC)CN(c1nc(N3CCC(c4cccc(C(F)(F)F)c4)C(O)C3)nc3ccccc13)CC2
InChIInChI=1S/C31H31F3N4O3/c1-40-27-15-19-10-12-37(17-21(19)16-28(27)41-2)29-24-8-3-4-9-25(24)35-30(36-29)38-13-11-23(26(39)18-38)20-6-5-7-22(14-20)31(32,33)34/h3-9,14-16,23,26,39H,10-13,17-18H2,1-2H3
InChIKeyASCFKNYDMFWVOT-UHFFFAOYSA-N
MW564.61 g/mol
LogP5.58
Rot. Bonds5

About 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol

1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol (PubChem CID 3715853) has the molecular formula C31H31F3N4O3 and a molecular weight of 564.61 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
PubChem CID3715853
Molecular FormulaC31H31F3N4O3
Molecular Weight564.61 g/mol
Exact Mass564.23
IUPAC Name1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
SMILESCOc1cc2c(cc1OC)CN(c1nc(N3CCC(c4cccc(C(F)(F)F)c4)C(O)C3)nc3ccccc13)CC2
InChIInChI=1S/C31H31F3N4O3/c1-40-27-15-19-10-12-37(17-21(19)16-28(27)41-2)29-24-8-3-4-9-25(24)35-30(36-29)38-13-11-23(26(39)18-38)20-6-5-7-22(14-20)31(32,33)34/h3-9,14-16,23,26,39H,10-13,17-18H2,1-2H3
InChIKeyASCFKNYDMFWVOT-UHFFFAOYSA-N
XLogP5.58
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol?
The IUPAC name of 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol (CID 3715853) is 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol.
What is the SMILES notation for 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol?
The canonical SMILES for 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol is COc1cc2c(cc1OC)CN(c1nc(N3CCC(c4cccc(C(F)(F)F)c4)C(O)C3)nc3ccccc13)CC2.
What is the InChIKey of 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol?
The InChIKey is ASCFKNYDMFWVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O3/c1-40-27-15-19-10-12-37(17-21(19)16-28(27)41-2)29-24-8-3-4-9-25(24)35-30(36-29)38-13-11-23(26(39)18-38)20-6-5-7-22(14-20)31(32,33)34/h3-9,14-16,23,26,39H,10-13,17-18H2,1-2H3.
What are the key properties of 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol?
1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol has a molecular weight of 564.61 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol is sourced from PubChem (CID 3715853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).