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

C25H34N4O4 — CID 52518654

IUPAC4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(3S)-3-(2-oxopyrrolidin-1-yl)pentyl]butanamide
SMILESCC[C@@H](CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C)N1CCCC1=O
InChIInChI=1S/C25H34N4O4/c1-3-18(27-16-7-11-22(27)31)13-15-26-21(30)10-6-17-28-24(33)19-8-4-5-9-20(19)29-23(32)12-14-25(28,29)2/h4-5,8-9,18H,3,6-7,10-17H2,1-2H3,(H,26,30)/t18-,25-/m0/s1
InChIKeyBOMIPFARVOQHLI-BVZFJXPGSA-N
MW454.57 g/mol
LogP2.67
Rot. Bonds9

About 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

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 (PubChem CID 52518654) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(3S)-3-(2-oxopyrrolidin-1-yl)pentyl]butanamide
PubChem CID52518654
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(3S)-3-(2-oxopyrrolidin-1-yl)pentyl]butanamide
SMILESCC[C@@H](CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C)N1CCCC1=O
InChIInChI=1S/C25H34N4O4/c1-3-18(27-16-7-11-22(27)31)13-15-26-21(30)10-6-17-28-24(33)19-8-4-5-9-20(19)29-23(32)12-14-25(28,29)2/h4-5,8-9,18H,3,6-7,10-17H2,1-2H3,(H,26,30)/t18-,25-/m0/s1
InChIKeyBOMIPFARVOQHLI-BVZFJXPGSA-N
XLogP2.67
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.67
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-propylpropanamide
CID 46437673
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
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-piperidin-1-ylpropan-2-yl)butanamide
CID 60508043
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(dimethylamino)-1-phenylethyl]butanamide
CID 78860004
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide
CID 55606785
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide
CID 55791382
4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide
CID 52536446
3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide
CID 51872736
N'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide
CID 55604819
3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
CID 52658928
3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 55605110
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide
CID 55605119

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C)N1CCCC1=O.
What is the InChIKey of 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?
The InChIKey is BOMIPFARVOQHLI-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-3-18(27-16-7-11-22(27)31)13-15-26-21(30)10-6-17-28-24(33)19-8-4-5-9-20(19)29-23(32)12-14-25(28,29)2/h4-5,8-9,18H,3,6-7,10-17H2,1-2H3,(H,26,30)/t18-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 454.57 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 52518654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).