ethyl 4-[(5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate

C23H25N3O4 — CID 87054047

IUPACethyl 4-[(5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)N(C)C2CCCCN2C3=O)cc1
InChIInChI=1S/C23H25N3O4/c1-3-30-23(29)15-7-10-17(11-8-15)24-21(27)16-9-12-18-19(14-16)25(2)20-6-4-5-13-26(20)22(18)28/h7-12,14,20H,3-6,13H2,1-2H3,(H,24,27)
InChIKeyAYHNAQACSHAEFA-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.52
Rot. Bonds4

About ethyl 4-[(5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate

ethyl 4-[(5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate (PubChem CID 87054047) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 4-[(5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate
PubChem CID87054047
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nameethyl 4-[(5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)N(C)C2CCCCN2C3=O)cc1
InChIInChI=1S/C23H25N3O4/c1-3-30-23(29)15-7-10-17(11-8-15)24-21(27)16-9-12-18-19(14-16)25(2)20-6-4-5-13-26(20)22(18)28/h7-12,14,20H,3-6,13H2,1-2H3,(H,24,27)
InChIKeyAYHNAQACSHAEFA-UHFFFAOYSA-N
XLogP3.52
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate (CID 87054047) is ethyl 4-[(5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)N(C)C2CCCCN2C3=O)cc1.
What is the InChIKey of ethyl 4-[(5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate?
The InChIKey is AYHNAQACSHAEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-30-23(29)15-7-10-17(11-8-15)24-21(27)16-9-12-18-19(14-16)25(2)20-6-4-5-13-26(20)22(18)28/h7-12,14,20H,3-6,13H2,1-2H3,(H,24,27).
What are the key properties of ethyl 4-[(5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate?
ethyl 4-[(5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate has a molecular weight of 407.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate is sourced from PubChem (CID 87054047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).