2-(diethylamino)ethyl 11-oxo-2-propan-2-yloxypyrido[2,1-b]quinazoline-8-carboxylate;hydrochloride

C22H28ClN3O4 — CID 13052296

IUPAC2-(diethylamino)ethyl 11-oxo-2-propan-2-yloxypyrido[2,1-b]quinazoline-8-carboxylate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1ccc2nc3ccc(OC(C)C)cc3c(=O)n2c1.Cl
InChIInChI=1S/C22H27N3O4.ClH/c1-5-24(6-2)11-12-28-22(27)16-7-10-20-23-19-9-8-17(29-15(3)4)13-18(19)21(26)25(20)14-16;/h7-10,13-15H,5-6,11-12H2,1-4H3;1H
InChIKeyNMKMWAJFDLTMRQ-UHFFFAOYSA-N
MW433.94 g/mol
LogP3.56
Rot. Bonds8

About 2-(diethylamino)ethyl 11-oxo-2-propan-2-yloxypyrido[2,1-b]quinazoline-8-carboxylate;hydrochloride

2-(diethylamino)ethyl 11-oxo-2-propan-2-yloxypyrido[2,1-b]quinazoline-8-carboxylate;hydrochloride (PubChem CID 13052296) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 11-oxo-2-propan-2-yloxypyrido[2,1-b]quinazoline-8-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 11-oxo-2-propan-2-yloxypyrido[2,1-b]quinazoline-8-carboxylate;hydrochloride
PubChem CID13052296
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Name2-(diethylamino)ethyl 11-oxo-2-propan-2-yloxypyrido[2,1-b]quinazoline-8-carboxylate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1ccc2nc3ccc(OC(C)C)cc3c(=O)n2c1.Cl
InChIInChI=1S/C22H27N3O4.ClH/c1-5-24(6-2)11-12-28-22(27)16-7-10-20-23-19-9-8-17(29-15(3)4)13-18(19)21(26)25(20)14-16;/h7-10,13-15H,5-6,11-12H2,1-4H3;1H
InChIKeyNMKMWAJFDLTMRQ-UHFFFAOYSA-N
XLogP3.56
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 11-oxo-2-propan-2-yloxypyrido[2,1-b]quinazoline-8-carboxylate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 11-oxo-2-propan-2-yloxypyrido[2,1-b]quinazoline-8-carboxylate;hydrochloride (CID 13052296) is 2-(diethylamino)ethyl 11-oxo-2-propan-2-yloxypyrido[2,1-b]quinazoline-8-carboxylate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 11-oxo-2-propan-2-yloxypyrido[2,1-b]quinazoline-8-carboxylate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 11-oxo-2-propan-2-yloxypyrido[2,1-b]quinazoline-8-carboxylate;hydrochloride is CCN(CC)CCOC(=O)c1ccc2nc3ccc(OC(C)C)cc3c(=O)n2c1.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 11-oxo-2-propan-2-yloxypyrido[2,1-b]quinazoline-8-carboxylate;hydrochloride?
The InChIKey is NMKMWAJFDLTMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4.ClH/c1-5-24(6-2)11-12-28-22(27)16-7-10-20-23-19-9-8-17(29-15(3)4)13-18(19)21(26)25(20)14-16;/h7-10,13-15H,5-6,11-12H2,1-4H3;1H.
What are the key properties of 2-(diethylamino)ethyl 11-oxo-2-propan-2-yloxypyrido[2,1-b]quinazoline-8-carboxylate;hydrochloride?
2-(diethylamino)ethyl 11-oxo-2-propan-2-yloxypyrido[2,1-b]quinazoline-8-carboxylate;hydrochloride has a molecular weight of 433.94 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 11-oxo-2-propan-2-yloxypyrido[2,1-b]quinazoline-8-carboxylate;hydrochloride is sourced from PubChem (CID 13052296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).