4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide

C29H36N4O3 — CID 95244146

IUPAC4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESC[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C29H36N4O3/c1-29-16-15-27(35)33(29)25-9-4-3-8-24(25)28(36)32(29)19-7-10-26(34)30-20-22-11-13-23(14-12-22)21-31-17-5-2-6-18-31/h3-4,8-9,11-14H,2,5-7,10,15-21H2,1H3,(H,30,34)/t29-/m0/s1
InChIKeyRIBVVKMCOBCMSE-LJAQVGFWSA-N
MW488.63 g/mol
LogP4.07
Rot. Bonds8

About 4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide

4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 95244146) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID95244146
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESC[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C29H36N4O3/c1-29-16-15-27(35)33(29)25-9-4-3-8-24(25)28(36)32(29)19-7-10-26(34)30-20-22-11-13-23(14-12-22)21-31-17-5-2-6-18-31/h3-4,8-9,11-14H,2,5-7,10,15-21H2,1H3,(H,30,34)/t29-/m0/s1
InChIKeyRIBVVKMCOBCMSE-LJAQVGFWSA-N
XLogP4.07
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(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-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
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]propanamide
CID 55596868
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide
CID 55609283
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide
CID 43072347
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
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-[2-(dimethylamino)-1-phenylethyl]butanamide
CID 78860004
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
4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 46489633

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-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 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) is 4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide is C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NCc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is RIBVVKMCOBCMSE-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-29-16-15-27(35)33(29)25-9-4-3-8-24(25)28(36)32(29)19-7-10-26(34)30-20-22-11-13-23(14-12-22)21-31-17-5-2-6-18-31/h3-4,8-9,11-14H,2,5-7,10,15-21H2,1H3,(H,30,34)/t29-/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-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 488.63 g/mol, XLogP of 4.07, 8 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-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 95244146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).