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

C24H27N3O4 — CID 87054106

IUPACethyl 4-[(5-ethyl-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(CC)C2CCCCN2C3=O)cc1
InChIInChI=1S/C24H27N3O4/c1-3-26-20-15-17(10-13-19(20)23(29)27-14-6-5-7-21(26)27)22(28)25-18-11-8-16(9-12-18)24(30)31-4-2/h8-13,15,21H,3-7,14H2,1-2H3,(H,25,28)
InChIKeyJIWTUAIZZSSYFX-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.91
Rot. Bonds5

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

ethyl 4-[(5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate (PubChem CID 87054106) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 4-[(5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate
PubChem CID87054106
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl 4-[(5-ethyl-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(CC)C2CCCCN2C3=O)cc1
InChIInChI=1S/C24H27N3O4/c1-3-26-20-15-17(10-13-19(20)23(29)27-14-6-5-7-21(26)27)22(28)25-18-11-8-16(9-12-18)24(30)31-4-2/h8-13,15,21H,3-7,14H2,1-2H3,(H,25,28)
InChIKeyJIWTUAIZZSSYFX-UHFFFAOYSA-N
XLogP3.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(5-ethyl-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-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate (CID 87054106) is ethyl 4-[(5-ethyl-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-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5-ethyl-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(CC)C2CCCCN2C3=O)cc1.
What is the InChIKey of ethyl 4-[(5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate?
The InChIKey is JIWTUAIZZSSYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-26-20-15-17(10-13-19(20)23(29)27-14-6-5-7-21(26)27)22(28)25-18-11-8-16(9-12-18)24(30)31-4-2/h8-13,15,21H,3-7,14H2,1-2H3,(H,25,28).
What are the key properties of ethyl 4-[(5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate?
ethyl 4-[(5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate has a molecular weight of 421.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carbonyl)amino]benzoate is sourced from PubChem (CID 87054106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).