(3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C24H23N3O4 — CID 9123933

IUPAC(3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1cccc(C#N)c1
InChIInChI=1S/C24H23N3O4/c1-16(2)14-26-22(29)19-8-3-4-9-20(19)27-21(28)10-11-24(26,27)23(30)31-15-18-7-5-6-17(12-18)13-25/h3-9,12,16H,10-11,14-15H2,1-2H3/t24-/m0/s1
InChIKeyMSSFZNOCNADZKG-DEOSSOPVSA-N
MW417.47 g/mol
LogP3.24
Rot. Bonds5

About (3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

(3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 9123933) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID9123933
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1cccc(C#N)c1
InChIInChI=1S/C24H23N3O4/c1-16(2)14-26-22(29)19-8-3-4-9-20(19)27-21(28)10-11-24(26,27)23(30)31-15-18-7-5-6-17(12-18)13-25/h3-9,12,16H,10-11,14-15H2,1-2H3/t24-/m0/s1
InChIKeyMSSFZNOCNADZKG-DEOSSOPVSA-N
XLogP3.24
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of (3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 9123933) is (3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for (3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for (3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1cccc(C#N)c1.
What is the InChIKey of (3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is MSSFZNOCNADZKG-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-16(2)14-26-22(29)19-8-3-4-9-20(19)27-21(28)10-11-24(26,27)23(30)31-15-18-7-5-6-17(12-18)13-25/h3-9,12,16H,10-11,14-15H2,1-2H3/t24-/m0/s1.
What are the key properties of (3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
(3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 417.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 9123933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).