propan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

C23H29N3O3 — CID 145109433

IUPACpropan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)C2(C)CCC2)CC(C)(C)c2c1[nH]c1ncccc21
InChIInChI=1S/C23H29N3O3/c1-14(2)29-20(27)16-12-26(21(28)23(5)9-7-10-23)13-22(3,4)17-15-8-6-11-24-19(15)25-18(16)17/h6,8,11-12,14H,7,9-10,13H2,1-5H3,(H,24,25)
InChIKeyQUJMBPSIGKGHJQ-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.17
Rot. Bonds3

About propan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

propan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (PubChem CID 145109433) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is propan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
PubChem CID145109433
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namepropan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)C2(C)CCC2)CC(C)(C)c2c1[nH]c1ncccc21
InChIInChI=1S/C23H29N3O3/c1-14(2)29-20(27)16-12-26(21(28)23(5)9-7-10-23)13-22(3,4)17-15-8-6-11-24-19(15)25-18(16)17/h6,8,11-12,14H,7,9-10,13H2,1-5H3,(H,24,25)
InChIKeyQUJMBPSIGKGHJQ-UHFFFAOYSA-N
XLogP4.17
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate with MolForge

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Related Compounds

ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109414
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109422
propan-2-yl 1,1-dimethyl-3-(3-methylbutanoyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24746595
propan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 45104637
propan-2-yl 3-(3-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24745274
propan-2-yl 3-(3-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24745437
1-bicyclo[1.1.0]butanyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109412
propan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24744327
3-O-(4-nitrosophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-3,5-dicarboxylate
CID 89164813
propan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 45105052
propan-2-yl 12,14,14-trimethyl-5-(trifluoromethylsulfonyloxy)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 130346019
propan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 45256613

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
The IUPAC name of propan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (CID 145109433) is propan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.
What is the SMILES notation for propan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
The canonical SMILES for propan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is CC(C)OC(=O)C1=CN(C(=O)C2(C)CCC2)CC(C)(C)c2c1[nH]c1ncccc21.
What is the InChIKey of propan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
The InChIKey is QUJMBPSIGKGHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-14(2)29-20(27)16-12-26(21(28)23(5)9-7-10-23)13-22(3,4)17-15-8-6-11-24-19(15)25-18(16)17/h6,8,11-12,14H,7,9-10,13H2,1-5H3,(H,24,25).
What are the key properties of propan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
propan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is sourced from PubChem (CID 145109433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).