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

C30H33N9O5 — CID 122179430

IUPAC3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-n3cc(C(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)nn3)c(=O)oc2c1
InChIInChI=1S/C30H33N9O5/c1-5-36(6-2)19-8-7-18-13-23(29(41)44-24(18)14-19)39-17-22(34-35-39)28(40)37-9-11-38(12-10-37)30-32-21-16-26(43-4)25(42-3)15-20(21)27(31)33-30/h7-8,13-17H,5-6,9-12H2,1-4H3,(H2,31,32,33)
InChIKeyPXYNXQORCWJBOI-UHFFFAOYSA-N
MW599.65 g/mol
LogP2.72
Rot. Bonds8

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

3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-(diethylamino)chromen-2-one (PubChem CID 122179430) has the molecular formula C30H33N9O5 and a molecular weight of 599.65 g/mol. Its IUPAC name is 3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-(diethylamino)chromen-2-one.

Molecular Properties

Compound Name3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-(diethylamino)chromen-2-one
PubChem CID122179430
Molecular FormulaC30H33N9O5
Molecular Weight599.65 g/mol
Exact Mass599.26
IUPAC Name3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-n3cc(C(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)nn3)c(=O)oc2c1
InChIInChI=1S/C30H33N9O5/c1-5-36(6-2)19-8-7-18-13-23(29(41)44-24(18)14-19)39-17-22(34-35-39)28(40)37-9-11-38(12-10-37)30-32-21-16-26(43-4)25(42-3)15-20(21)27(31)33-30/h7-8,13-17H,5-6,9-12H2,1-4H3,(H2,31,32,33)
InChIKeyPXYNXQORCWJBOI-UHFFFAOYSA-N
XLogP2.72
TPSA157.97 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.65
LogP ≤ 52.72
H-Bond Donors ≤ 51
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-(diethylamino)chromen-2-one?
The IUPAC name of 3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-(diethylamino)chromen-2-one (CID 122179430) is 3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-(diethylamino)chromen-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-(diethylamino)chromen-2-one?
The canonical SMILES for 3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-(diethylamino)chromen-2-one is CCN(CC)c1ccc2cc(-n3cc(C(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)nn3)c(=O)oc2c1.
What is the InChIKey of 3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-(diethylamino)chromen-2-one?
The InChIKey is PXYNXQORCWJBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O5/c1-5-36(6-2)19-8-7-18-13-23(29(41)44-24(18)14-19)39-17-22(34-35-39)28(40)37-9-11-38(12-10-37)30-32-21-16-26(43-4)25(42-3)15-20(21)27(31)33-30/h7-8,13-17H,5-6,9-12H2,1-4H3,(H2,31,32,33).
What are the key properties of 3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-(diethylamino)chromen-2-one?
3-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]-7-(diethylamino)chromen-2-one has a molecular weight of 599.65 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 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-(diethylamino)chromen-2-one is sourced from PubChem (CID 122179430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).