(3-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate

C22H22N2O6 — CID 31125112

IUPAC(3-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
SMILESCOC(=O)c1ccoc1COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C22H22N2O6/c1-28-22(27)16-9-11-29-18(16)13-30-21(26)14-7-8-15-17(12-14)23-19-6-4-2-3-5-10-24(19)20(15)25/h7-9,11-12H,2-6,10,13H2,1H3
InChIKeyOCZMZMQFMREQNV-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.25
Rot. Bonds4

About (3-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate

(3-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate (PubChem CID 31125112) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (3-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name(3-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
PubChem CID31125112
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(3-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
SMILESCOC(=O)c1ccoc1COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C22H22N2O6/c1-28-22(27)16-9-11-29-18(16)13-30-21(26)14-7-8-15-17(12-14)23-19-6-4-2-3-5-10-24(19)20(15)25/h7-9,11-12H,2-6,10,13H2,1H3
InChIKeyOCZMZMQFMREQNV-UHFFFAOYSA-N
XLogP3.25
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate with MolForge

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Related Compounds

(2-methoxycarbonylfuran-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 18122432
(4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2648499
(2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644763
2-(4-methoxyphenoxy)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647094
(3,4-dimethoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9096994
[2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645249
(2-methylphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525977
[2-(4-methylphenyl)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 33085380
ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate;hydrochloride
CID 13171282
pyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 4790759
[2-(methylcarbamoylamino)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124251
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 16592648

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of (3-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate (CID 31125112) is (3-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for (3-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for (3-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate is COC(=O)c1ccoc1COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3.
What is the InChIKey of (3-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is OCZMZMQFMREQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-28-22(27)16-9-11-29-18(16)13-30-21(26)14-7-8-15-17(12-14)23-19-6-4-2-3-5-10-24(19)20(15)25/h7-9,11-12H,2-6,10,13H2,1H3.
What are the key properties of (3-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
(3-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 31125112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).