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

C20H24N4O5 — CID 9124256

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C20H24N4O5/c1-12(17(25)23-20(28)21-2)29-19(27)13-8-9-14-15(11-13)22-16-7-5-3-4-6-10-24(16)18(14)26/h8-9,11-12H,3-7,10H2,1-2H3,(H2,21,23,25,28)/t12-/m0/s1
InChIKeyCCBIYKWADNHHKF-LBPRGKRZSA-N
MW400.44 g/mol
LogP1.51
Rot. Bonds3

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

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate (PubChem CID 9124256) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
PubChem CID9124256
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C20H24N4O5/c1-12(17(25)23-20(28)21-2)29-19(27)13-8-9-14-15(11-13)22-16-7-5-3-4-6-10-24(16)18(14)26/h8-9,11-12H,3-7,10H2,1-2H3,(H2,21,23,25,28)/t12-/m0/s1
InChIKeyCCBIYKWADNHHKF-LBPRGKRZSA-N
XLogP1.51
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525928
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2119670
[1-(2-methylpropylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 42933589
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 4264559
[2-(methylcarbamoylamino)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124251
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525940
[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-(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-(4-acetylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525824
[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-(2,4,6-trimethylanilino)propan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525973
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate (CID 9124256) is [(2S)-1-(methylcarbamoylamino)-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 [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate is CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is CCBIYKWADNHHKF-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-12(17(25)23-20(28)21-2)29-19(27)13-8-9-14-15(11-13)22-16-7-5-3-4-6-10-24(16)18(14)26/h8-9,11-12H,3-7,10H2,1-2H3,(H2,21,23,25,28)/t12-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 9124256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).