[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-piperidin-1-ylmethanone

C26H28N4O3 — CID 66502217

IUPAC[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-piperidin-1-ylmethanone
SMILESCC1=C(C(=O)N2CCCCC2)C(c2ccc3c(c2)OCCCO3)n2c(nc3ccccc32)N1
InChIInChI=1S/C26H28N4O3/c1-17-23(25(31)29-12-5-2-6-13-29)24(18-10-11-21-22(16-18)33-15-7-14-32-21)30-20-9-4-3-8-19(20)28-26(30)27-17/h3-4,8-11,16,24H,2,5-7,12-15H2,1H3,(H,27,28)
InChIKeyPONOAHPAHOZOHM-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.50
Rot. Bonds2

About [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-piperidin-1-ylmethanone

[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 66502217) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-piperidin-1-ylmethanone
PubChem CID66502217
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-piperidin-1-ylmethanone
SMILESCC1=C(C(=O)N2CCCCC2)C(c2ccc3c(c2)OCCCO3)n2c(nc3ccccc32)N1
InChIInChI=1S/C26H28N4O3/c1-17-23(25(31)29-12-5-2-6-13-29)24(18-10-11-21-22(16-18)33-15-7-14-32-21)30-20-9-4-3-8-19(20)28-26(30)27-17/h3-4,8-11,16,24H,2,5-7,12-15H2,1H3,(H,27,28)
InChIKeyPONOAHPAHOZOHM-UHFFFAOYSA-N
XLogP4.50
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

[(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 41339798
(2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone
CID 175670553
(4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone
CID 18884632
cyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 22426040
methyl 2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4893827
N,N,2-trimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 5098621
1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 42536732
cyclohexyl (4S)-4-(4-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 51406845
methyl (4R)-4-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7008844
methyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093125
(4S)-4-(3-methoxyphenyl)-N,2-dimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 714791
N-[4-[(4S)-3-benzoyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]phenyl]acetamide
CID 42586376

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-piperidin-1-ylmethanone (CID 66502217) is [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-piperidin-1-ylmethanone is CC1=C(C(=O)N2CCCCC2)C(c2ccc3c(c2)OCCCO3)n2c(nc3ccccc32)N1.
What is the InChIKey of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is PONOAHPAHOZOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17-23(25(31)29-12-5-2-6-13-29)24(18-10-11-21-22(16-18)33-15-7-14-32-21)30-20-9-4-3-8-19(20)28-26(30)27-17/h3-4,8-11,16,24H,2,5-7,12-15H2,1H3,(H,27,28).
What are the key properties of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-piperidin-1-ylmethanone?
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 444.54 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 66502217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).