(3-carbamoylphenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C23H23N3O5 — CID 55634397

IUPAC(3-carbamoylphenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCC(C)N1C(=O)c2ccccc2N2C(=O)CCC21C(=O)OCc1cccc(C(N)=O)c1
InChIInChI=1S/C23H23N3O5/c1-14(2)25-21(29)17-8-3-4-9-18(17)26-19(27)10-11-23(25,26)22(30)31-13-15-6-5-7-16(12-15)20(24)28/h3-9,12,14H,10-11,13H2,1-2H3,(H2,24,28)
InChIKeyFPEQRFOQUCCSMQ-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.22
Rot. Bonds5

About (3-carbamoylphenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

(3-carbamoylphenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 55634397) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is (3-carbamoylphenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name(3-carbamoylphenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID55634397
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name(3-carbamoylphenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCC(C)N1C(=O)c2ccccc2N2C(=O)CCC21C(=O)OCc1cccc(C(N)=O)c1
InChIInChI=1S/C23H23N3O5/c1-14(2)25-21(29)17-8-3-4-9-18(17)26-19(27)10-11-23(25,26)22(30)31-13-15-6-5-7-16(12-15)20(24)28/h3-9,12,14H,10-11,13H2,1-2H3,(H2,24,28)
InChIKeyFPEQRFOQUCCSMQ-UHFFFAOYSA-N
XLogP2.22
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 46609340
propyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 30472081
(3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9123933
1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8665062
[2-(methylcarbamoylamino)-2-oxoethyl] (3aR)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8664969
[2-oxo-2-(pentan-3-ylamino)ethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8664916
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 43033202
[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
[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
(4-methoxyphenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 16579033
[2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8665099
phenacyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9123831

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of (3-carbamoylphenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 55634397) is (3-carbamoylphenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for (3-carbamoylphenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for (3-carbamoylphenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CC(C)N1C(=O)c2ccccc2N2C(=O)CCC21C(=O)OCc1cccc(C(N)=O)c1.
What is the InChIKey of (3-carbamoylphenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is FPEQRFOQUCCSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-14(2)25-21(29)17-8-3-4-9-18(17)26-19(27)10-11-23(25,26)22(30)31-13-15-6-5-7-16(12-15)20(24)28/h3-9,12,14H,10-11,13H2,1-2H3,(H2,24,28).
What are the key properties of (3-carbamoylphenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
(3-carbamoylphenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 55634397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).