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

C24H32N4O4 — CID 52510440

IUPACN-[(3S)-1-[3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]propanoyl]piperidin-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1CCCN(C(=O)CCN2C(=O)c3ccccc3N3C(=O)CC[C@@]23C)C1
InChIInChI=1S/C24H32N4O4/c1-16(2)22(31)25-17-7-6-13-26(15-17)20(29)11-14-27-23(32)18-8-4-5-9-19(18)28-21(30)10-12-24(27,28)3/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3,(H,25,31)/t17-,24-/m0/s1
InChIKeyUTUIZXGSUGQFHM-XDHUDOTRSA-N
MW440.54 g/mol
LogP2.14
Rot. Bonds5

About 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

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 (PubChem CID 52510440) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3S)-1-[3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]propanoyl]piperidin-3-yl]-2-methylpropanamide
PubChem CID52510440
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC NameN-[(3S)-1-[3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]propanoyl]piperidin-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1CCCN(C(=O)CCN2C(=O)c3ccccc3N3C(=O)CC[C@@]23C)C1
InChIInChI=1S/C24H32N4O4/c1-16(2)22(31)25-17-7-6-13-26(15-17)20(29)11-14-27-23(32)18-8-4-5-9-19(18)28-21(30)10-12-24(27,28)3/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3,(H,25,31)/t17-,24-/m0/s1
InChIKeyUTUIZXGSUGQFHM-XDHUDOTRSA-N
XLogP2.14
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-[3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]propanoyl]piperidin-3-yl]-2-methylpropanamide
CID 52510439
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
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-propylpropanamide
CID 46437673
3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 55605110
4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide
CID 52536446
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]acetamide
CID 55631565
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-propylpiperidin-4-yl)acetamide
CID 55628675
4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 86951799
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
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide
CID 55597019
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]propanamide
CID 42887466
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)N[C@H]1CCCN(C(=O)CCN2C(=O)c3ccccc3N3C(=O)CC[C@@]23C)C1.
What is the InChIKey of 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?
The InChIKey is UTUIZXGSUGQFHM-XDHUDOTRSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-16(2)22(31)25-17-7-6-13-26(15-17)20(29)11-14-27-23(32)18-8-4-5-9-19(18)28-21(30)10-12-24(27,28)3/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3,(H,25,31)/t17-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 440.54 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 52510440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).