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

C23H30N4O5 — CID 42933589

IUPAC[1-(2-methylpropylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
SMILESCC(C)CNC(=O)NC(=O)C(C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C23H30N4O5/c1-14(2)13-24-23(31)26-20(28)15(3)32-22(30)16-9-10-17-18(12-16)25-19-8-6-4-5-7-11-27(19)21(17)29/h9-10,12,14-15H,4-8,11,13H2,1-3H3,(H2,24,26,28,31)
InChIKeyKTOPAPYDHNDMBI-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.54
Rot. Bonds5

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

[1-(2-methylpropylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate (PubChem CID 42933589) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is [1-(2-methylpropylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name[1-(2-methylpropylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
PubChem CID42933589
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name[1-(2-methylpropylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
SMILESCC(C)CNC(=O)NC(=O)C(C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C23H30N4O5/c1-14(2)13-24-23(31)26-20(28)15(3)32-22(30)16-9-10-17-18(12-16)25-19-8-6-4-5-7-11-27(19)21(17)29/h9-10,12,14-15H,4-8,11,13H2,1-3H3,(H2,24,26,28,31)
InChIKeyKTOPAPYDHNDMBI-UHFFFAOYSA-N
XLogP2.54
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124256
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2119670
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525928
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 4264559
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2538990
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 55424613
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 55424640
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8735266
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2417807
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525940
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 46611126
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525918

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of [1-(2-methylpropylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate (CID 42933589) is [1-(2-methylpropylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for [1-(2-methylpropylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for [1-(2-methylpropylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate is CC(C)CNC(=O)NC(=O)C(C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3.
What is the InChIKey of [1-(2-methylpropylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is KTOPAPYDHNDMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-14(2)13-24-23(31)26-20(28)15(3)32-22(30)16-9-10-17-18(12-16)25-19-8-6-4-5-7-11-27(19)21(17)29/h9-10,12,14-15H,4-8,11,13H2,1-3H3,(H2,24,26,28,31).
What are the key properties of [1-(2-methylpropylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
[1-(2-methylpropylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 42933589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).