4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione

C21H28N4O3 — CID 120820123

IUPAC4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
SMILESCC1(C)CN(C(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)CCC1N
InChIInChI=1S/C21H28N4O3/c1-20(2)13-23(11-9-16(20)22)18(27)12-24-19(28)14-6-4-5-7-15(14)25-17(26)8-10-21(24,25)3/h4-7,16H,8-13,22H2,1-3H3
InChIKeyARRZPTQPXHKYFK-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.57
Rot. Bonds2

About 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione

4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione (PubChem CID 120820123) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione.

Molecular Properties

Compound Name4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
PubChem CID120820123
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
SMILESCC1(C)CN(C(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)CCC1N
InChIInChI=1S/C21H28N4O3/c1-20(2)13-23(11-9-16(20)22)18(27)12-24-19(28)14-6-4-5-7-15(14)25-17(26)8-10-21(24,25)3/h4-7,16H,8-13,22H2,1-3H3
InChIKeyARRZPTQPXHKYFK-UHFFFAOYSA-N
XLogP1.57
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 55607266
2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid
CID 28819151
3a-methyl-4-[2-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 55607692
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]acetamide
CID 55631565
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 55604984
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohexylmethyl)acetamide
CID 75414434
3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 55605110
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide
CID 55604936
2-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(2,6-diethylphenyl)acetamide
CID 38688207
N-[(3S)-1-[3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]propanoyl]piperidin-3-yl]-2-methylpropanamide
CID 52510440
4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 120814461
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-pyrimidin-2-ylacetohydrazide
CID 55631735

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The IUPAC name of 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione (CID 120820123) is 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione.
What is the SMILES notation for 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The canonical SMILES for 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione is CC1(C)CN(C(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)CCC1N.
What is the InChIKey of 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The InChIKey is ARRZPTQPXHKYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-20(2)13-23(11-9-16(20)22)18(27)12-24-19(28)14-6-4-5-7-15(14)25-17(26)8-10-21(24,25)3/h4-7,16H,8-13,22H2,1-3H3.
What are the key properties of 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione has a molecular weight of 384.48 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione is sourced from PubChem (CID 120820123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).