[2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C23H31N3O5 — CID 8665099

IUPAC[2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCCCCCCNC(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C(C)C
InChIInChI=1S/C23H31N3O5/c1-4-5-6-9-14-24-19(27)15-31-22(30)23-13-12-20(28)26(23)18-11-8-7-10-17(18)21(29)25(23)16(2)3/h7-8,10-11,16H,4-6,9,12-15H2,1-3H3,(H,24,27)/t23-/m0/s1
InChIKeySWXYWFGTZSHNAK-QHCPKHFHSA-N
MW429.52 g/mol
LogP2.61
Rot. Bonds9

About [2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

[2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 8665099) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name[2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID8665099
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name[2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCCCCCCNC(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C(C)C
InChIInChI=1S/C23H31N3O5/c1-4-5-6-9-14-24-19(27)15-31-22(30)23-13-12-20(28)26(23)18-11-8-7-10-17(18)21(29)25(23)16(2)3/h7-8,10-11,16H,4-6,9,12-15H2,1-3H3,(H,24,27)/t23-/m0/s1
InChIKeySWXYWFGTZSHNAK-QHCPKHFHSA-N
XLogP2.61
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510350
propyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 30472081
[2-(3-methylbutylamino)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609838
[2-(2-methylpropylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8667955
[2-(2-methylpropylamino)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510265
[2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510251
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (3aR)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8978429
(4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 46609340
[2-(ethylcarbamoylamino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609881
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510344
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8664962
[2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8514122

Frequently Asked Questions

What is the IUPAC name of [2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of [2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 8665099) is [2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for [2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for [2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CCCCCCNC(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C(C)C.
What is the InChIKey of [2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is SWXYWFGTZSHNAK-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-4-5-6-9-14-24-19(27)15-31-22(30)23-13-12-20(28)26(23)18-11-8-7-10-17(18)21(29)25(23)16(2)3/h7-8,10-11,16H,4-6,9,12-15H2,1-3H3,(H,24,27)/t23-/m0/s1.
What are the key properties of [2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
[2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 8665099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).