4,4-dimethyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-3H-pyrimido[1,6-a]indol-1-one

C37H34N4O — CID 11757294

IUPAC4,4-dimethyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-3H-pyrimido[1,6-a]indol-1-one
SMILESCc1c(CN2CC(C)(C)c3cc4ccccc4n3C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H34N4O/c1-27-32(24-39-25-36(2,3)34-23-28-15-13-14-22-33(28)41(34)35(39)42)38-26-40(27)37(29-16-7-4-8-17-29,30-18-9-5-10-19-30)31-20-11-6-12-21-31/h4-23,26H,24-25H2,1-3H3
InChIKeySPTGQKJLEDJYII-UHFFFAOYSA-N
MW550.71 g/mol
LogP7.75
Rot. Bonds6

About 4,4-dimethyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-3H-pyrimido[1,6-a]indol-1-one

4,4-dimethyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-3H-pyrimido[1,6-a]indol-1-one (PubChem CID 11757294) has the molecular formula C37H34N4O and a molecular weight of 550.71 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-3H-pyrimido[1,6-a]indol-1-one.

Molecular Properties

Compound Name4,4-dimethyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-3H-pyrimido[1,6-a]indol-1-one
PubChem CID11757294
Molecular FormulaC37H34N4O
Molecular Weight550.71 g/mol
Exact Mass550.27
IUPAC Name4,4-dimethyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-3H-pyrimido[1,6-a]indol-1-one
SMILESCc1c(CN2CC(C)(C)c3cc4ccccc4n3C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H34N4O/c1-27-32(24-39-25-36(2,3)34-23-28-15-13-14-22-33(28)41(34)35(39)42)38-26-40(27)37(29-16-7-4-8-17-29,30-18-9-5-10-19-30)31-20-11-6-12-21-31/h4-23,26H,24-25H2,1-3H3
InChIKeySPTGQKJLEDJYII-UHFFFAOYSA-N
XLogP7.75
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-3H-pyrimido[1,6-a]indol-1-one with MolForge

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Related Compounds

8-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1H-imidazo[1,5-a]indol-3-one
CID 70103121
7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one
CID 10075227
10-ethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
CID 70067166
9-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1,9-phenanthrolin-10-one
CID 10007250
7-methyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]pyrido[4,3-c]carbazol-1-one
CID 10460940
10-methyl-7-[(5-methyl-1-tritylimidazol-4-yl)methyl]-7H-pyrido[1,2-a]indol-6-one
CID 70072025
2-[(5-methyl-1-tritylimidazol-4-yl)methyl]benzo[h][2,6]naphthyridin-1-one
CID 10030014
N-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine
CID 19828085
6-fluoro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-4,5-dihydro-3H-pyrido[4,3-b]indol-1-one
CID 15712520
1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one
CID 21273246
6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
CID 10413658
5,6-dimethyl-1-tritylbenzimidazole
CID 68814064

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-3H-pyrimido[1,6-a]indol-1-one?
The IUPAC name of 4,4-dimethyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-3H-pyrimido[1,6-a]indol-1-one (CID 11757294) is 4,4-dimethyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-3H-pyrimido[1,6-a]indol-1-one.
What is the SMILES notation for 4,4-dimethyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-3H-pyrimido[1,6-a]indol-1-one?
The canonical SMILES for 4,4-dimethyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-3H-pyrimido[1,6-a]indol-1-one is Cc1c(CN2CC(C)(C)c3cc4ccccc4n3C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4,4-dimethyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-3H-pyrimido[1,6-a]indol-1-one?
The InChIKey is SPTGQKJLEDJYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O/c1-27-32(24-39-25-36(2,3)34-23-28-15-13-14-22-33(28)41(34)35(39)42)38-26-40(27)37(29-16-7-4-8-17-29,30-18-9-5-10-19-30)31-20-11-6-12-21-31/h4-23,26H,24-25H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-3H-pyrimido[1,6-a]indol-1-one?
4,4-dimethyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-3H-pyrimido[1,6-a]indol-1-one has a molecular weight of 550.71 g/mol, XLogP of 7.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-3H-pyrimido[1,6-a]indol-1-one is sourced from PubChem (CID 11757294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).