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

C28H28N4O3 — CID 55606785

IUPAC4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NC(c1ccccc1)c1ccncc1
InChIInChI=1S/C28H28N4O3/c1-28-16-13-25(34)32(28)23-11-6-5-10-22(23)27(35)31(28)19-7-12-24(33)30-26(20-8-3-2-4-9-20)21-14-17-29-18-15-21/h2-6,8-11,14-15,17-18,26H,7,12-13,16,19H2,1H3,(H,30,33)
InChIKeyBAEOFHDDUWMWND-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.07
Rot. Bonds7

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

4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide (PubChem CID 55606785) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide.

Molecular Properties

Compound Name4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide
PubChem CID55606785
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NC(c1ccccc1)c1ccncc1
InChIInChI=1S/C28H28N4O3/c1-28-16-13-25(34)32(28)23-11-6-5-10-22(23)27(35)31(28)19-7-12-24(33)30-26(20-8-3-2-4-9-20)21-14-17-29-18-15-21/h2-6,8-11,14-15,17-18,26H,7,12-13,16,19H2,1H3,(H,30,33)
InChIKeyBAEOFHDDUWMWND-UHFFFAOYSA-N
XLogP4.07
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide?
The IUPAC name of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide (CID 55606785) is 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide.
What is the SMILES notation for 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide?
The canonical SMILES for 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide is CC12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NC(c1ccccc1)c1ccncc1.
What is the InChIKey of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide?
The InChIKey is BAEOFHDDUWMWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-28-16-13-25(34)32(28)23-11-6-5-10-22(23)27(35)31(28)19-7-12-24(33)30-26(20-8-3-2-4-9-20)21-14-17-29-18-15-21/h2-6,8-11,14-15,17-18,26H,7,12-13,16,19H2,1H3,(H,30,33).
What are the key properties of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide?
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide has a molecular weight of 468.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide is sourced from PubChem (CID 55606785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).