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

C26H30N4O3 — CID 35218212

IUPAC3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide
SMILESC[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NC[C@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C26H30N4O3/c1-26-14-11-24(32)30(26)22-10-6-5-9-21(22)25(33)29(26)16-13-23(31)27-17-19-12-15-28(18-19)20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3,(H,27,31)/t19-,26+/m1/s1
InChIKeyUYWNJSDOQVDXFZ-BCHFMIIMSA-N
MW446.55 g/mol
LogP3.02
Rot. Bonds6

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

3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide (PubChem CID 35218212) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide
PubChem CID35218212
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide
SMILESC[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NC[C@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C26H30N4O3/c1-26-14-11-24(32)30(26)22-10-6-5-9-21(22)25(33)29(26)16-13-23(31)27-17-19-12-15-28(18-19)20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3,(H,27,31)/t19-,26+/m1/s1
InChIKeyUYWNJSDOQVDXFZ-BCHFMIIMSA-N
XLogP3.02
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohex-3-en-1-ylmethyl)propanamide
CID 48874765
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-propylpropanamide
CID 46437673
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohexylmethyl)acetamide
CID 75414434
N-[[(3R)-1-[3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]propanoyl]piperidin-3-yl]methyl]-2-methylpropanamide
CID 52518018
4-(1,3-dioxoisoindol-2-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide
CID 110640326
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide
CID 55597019
4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(3S)-3-(2-oxopyrrolidin-1-yl)pentyl]butanamide
CID 52518654
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide
CID 43072347
4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 95244146
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]propanamide
CID 55599983
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 46597234
4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide
CID 52536446

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-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide?
The IUPAC name of 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide (CID 35218212) is 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide.
What is the SMILES notation for 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide?
The canonical SMILES for 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide is C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NC[C@H]1CCN(c2ccccc2)C1.
What is the InChIKey of 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide?
The InChIKey is UYWNJSDOQVDXFZ-BCHFMIIMSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-26-14-11-24(32)30(26)22-10-6-5-9-21(22)25(33)29(26)16-13-23(31)27-17-19-12-15-28(18-19)20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3,(H,27,31)/t19-,26+/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-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide?
3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide has a molecular weight of 446.55 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide is sourced from PubChem (CID 35218212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).