3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]propanamide

C25H26N4O3S — CID 95134994

IUPAC3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]propanamide
SMILESC[C@H](CC#N)Sc1ccccc1NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C
InChIInChI=1S/C25H26N4O3S/c1-17(12-15-26)33-21-10-6-4-8-19(21)27-22(30)13-16-28-24(32)18-7-3-5-9-20(18)29-23(31)11-14-25(28,29)2/h3-10,17H,11-14,16H2,1-2H3,(H,27,30)/t17-,25+/m1/s1
InChIKeyOZOCPYLQAXDXIZ-NSYGIPOTSA-N
MW462.58 g/mol
LogP4.41
Rot. Bonds7

About 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]propanamide

3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]propanamide (PubChem CID 95134994) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound Name3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]propanamide
PubChem CID95134994
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]propanamide
SMILESC[C@H](CC#N)Sc1ccccc1NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C
InChIInChI=1S/C25H26N4O3S/c1-17(12-15-26)33-21-10-6-4-8-19(21)27-22(30)13-16-28-24(32)18-7-3-5-9-20(18)29-23(31)11-14-25(28,29)2/h3-10,17H,11-14,16H2,1-2H3,(H,27,30)/t17-,25+/m1/s1
InChIKeyOZOCPYLQAXDXIZ-NSYGIPOTSA-N
XLogP4.41
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]propanamide (CID 95134994) is 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]propanamide is C[C@H](CC#N)Sc1ccccc1NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C.
What is the InChIKey of 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]propanamide?
The InChIKey is OZOCPYLQAXDXIZ-NSYGIPOTSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-17(12-15-26)33-21-10-6-4-8-19(21)27-22(30)13-16-28-24(32)18-7-3-5-9-20(18)29-23(31)11-14-25(28,29)2/h3-10,17H,11-14,16H2,1-2H3,(H,27,30)/t17-,25+/m1/s1.
What are the key properties of 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]propanamide?
3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]propanamide has a molecular weight of 462.58 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 95134994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).