(5aS)-5-ethyl-N-(4-morpholin-4-ylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide

C25H30N4O3 — CID 99759064

IUPAC(5aS)-5-ethyl-N-(4-morpholin-4-ylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
SMILESCCN1c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2C(=O)N2CCCC[C@H]21
InChIInChI=1S/C25H30N4O3/c1-2-28-22-17-18(6-11-21(22)25(31)29-12-4-3-5-23(28)29)24(30)26-19-7-9-20(10-8-19)27-13-15-32-16-14-27/h6-11,17,23H,2-5,12-16H2,1H3,(H,26,30)/t23-/m0/s1
InChIKeyBRQVYQWJNKRYLB-QHCPKHFHSA-N
MW434.54 g/mol
LogP3.57
Rot. Bonds4

About (5aS)-5-ethyl-N-(4-morpholin-4-ylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide

(5aS)-5-ethyl-N-(4-morpholin-4-ylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide (PubChem CID 99759064) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (5aS)-5-ethyl-N-(4-morpholin-4-ylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(5aS)-5-ethyl-N-(4-morpholin-4-ylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
PubChem CID99759064
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name(5aS)-5-ethyl-N-(4-morpholin-4-ylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
SMILESCCN1c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2C(=O)N2CCCC[C@H]21
InChIInChI=1S/C25H30N4O3/c1-2-28-22-17-18(6-11-21(22)25(31)29-12-4-3-5-23(28)29)24(30)26-19-7-9-20(10-8-19)27-13-15-32-16-14-27/h6-11,17,23H,2-5,12-16H2,1H3,(H,26,30)/t23-/m0/s1
InChIKeyBRQVYQWJNKRYLB-QHCPKHFHSA-N
XLogP3.57
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (5aS)-5-ethyl-N-(4-morpholin-4-ylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054097
(5aR)-N-(4-ethoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99759063
N-(3,5-dimethylphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054111
N-(4-ethoxyphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91907476
N-(3,5-difluorophenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 91907607
N-(3,4-dimethoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054107
N-(3-chlorophenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91907465
(5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99751053
5-ethyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054121
(5aS)-5-ethyl-N-(3-fluoro-4-methoxyphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99749681
(5aS)-N-(3-chloro-4-methoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99749630
N-(4-chloro-2-methylphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91907535

Frequently Asked Questions

What is the IUPAC name of (5aS)-5-ethyl-N-(4-morpholin-4-ylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of (5aS)-5-ethyl-N-(4-morpholin-4-ylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide (CID 99759064) is (5aS)-5-ethyl-N-(4-morpholin-4-ylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for (5aS)-5-ethyl-N-(4-morpholin-4-ylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for (5aS)-5-ethyl-N-(4-morpholin-4-ylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide is CCN1c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2C(=O)N2CCCC[C@H]21.
What is the InChIKey of (5aS)-5-ethyl-N-(4-morpholin-4-ylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?
The InChIKey is BRQVYQWJNKRYLB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-2-28-22-17-18(6-11-21(22)25(31)29-12-4-3-5-23(28)29)24(30)26-19-7-9-20(10-8-19)27-13-15-32-16-14-27/h6-11,17,23H,2-5,12-16H2,1H3,(H,26,30)/t23-/m0/s1.
What are the key properties of (5aS)-5-ethyl-N-(4-morpholin-4-ylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?
(5aS)-5-ethyl-N-(4-morpholin-4-ylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS)-5-ethyl-N-(4-morpholin-4-ylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 99759064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).