3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-hydroxychromen-2-one

C26H24N8O6 — CID 56961506

IUPAC3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-hydroxychromen-2-one
SMILESCOc1cc2nc(N3CCN(C(=O)c4cn(-c5cc6ccc(O)cc6oc5=O)nn4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C26H24N8O6/c1-38-21-11-16-17(12-22(21)39-2)28-26(29-23(16)27)33-7-5-32(6-8-33)24(36)18-13-34(31-30-18)19-9-14-3-4-15(35)10-20(14)40-25(19)37/h3-4,9-13,35H,5-8H2,1-2H3,(H2,27,28,29)
InChIKeyOLJMQMOCFLSIIF-UHFFFAOYSA-N
MW544.53 g/mol
LogP1.58
Rot. Bonds5

About 3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-hydroxychromen-2-one

3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-hydroxychromen-2-one (PubChem CID 56961506) has the molecular formula C26H24N8O6 and a molecular weight of 544.53 g/mol. Its IUPAC name is 3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-hydroxychromen-2-one
PubChem CID56961506
Molecular FormulaC26H24N8O6
Molecular Weight544.53 g/mol
Exact Mass544.18
IUPAC Name3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-hydroxychromen-2-one
SMILESCOc1cc2nc(N3CCN(C(=O)c4cn(-c5cc6ccc(O)cc6oc5=O)nn4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C26H24N8O6/c1-38-21-11-16-17(12-22(21)39-2)28-26(29-23(16)27)33-7-5-32(6-8-33)24(36)18-13-34(31-30-18)19-9-14-3-4-15(35)10-20(14)40-25(19)37/h3-4,9-13,35H,5-8H2,1-2H3,(H2,27,28,29)
InChIKeyOLJMQMOCFLSIIF-UHFFFAOYSA-N
XLogP1.58
TPSA174.96 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-hydroxychromen-2-one?
The IUPAC name of 3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-hydroxychromen-2-one (CID 56961506) is 3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-hydroxychromen-2-one.
What is the SMILES notation for 3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-hydroxychromen-2-one?
The canonical SMILES for 3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-hydroxychromen-2-one is COc1cc2nc(N3CCN(C(=O)c4cn(-c5cc6ccc(O)cc6oc5=O)nn4)CC3)nc(N)c2cc1OC.
What is the InChIKey of 3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-hydroxychromen-2-one?
The InChIKey is OLJMQMOCFLSIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O6/c1-38-21-11-16-17(12-22(21)39-2)28-26(29-23(16)27)33-7-5-32(6-8-33)24(36)18-13-34(31-30-18)19-9-14-3-4-15(35)10-20(14)40-25(19)37/h3-4,9-13,35H,5-8H2,1-2H3,(H2,27,28,29).
What are the key properties of 3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-hydroxychromen-2-one?
3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-hydroxychromen-2-one has a molecular weight of 544.53 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-hydroxychromen-2-one is sourced from PubChem (CID 56961506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).