benzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate

C24H26N2O2 — CID 12051610

IUPACbenzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate
SMILESCc1cc2c3c(c1)c1c(n3CCC2)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H26N2O2/c1-17-14-19-8-5-11-26-22-10-13-25(12-9-20(22)21(15-17)23(19)26)24(27)28-16-18-6-3-2-4-7-18/h2-4,6-7,14-15H,5,8-13,16H2,1H3
InChIKeyUIVARLKPWVMWCZ-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.63
Rot. Bonds2

About benzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate

benzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate (PubChem CID 12051610) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is benzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate.

Molecular Properties

Compound Namebenzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate
PubChem CID12051610
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Namebenzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate
SMILESCc1cc2c3c(c1)c1c(n3CCC2)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H26N2O2/c1-17-14-19-8-5-11-26-22-10-13-25(12-9-20(22)21(15-17)23(19)26)24(27)28-16-18-6-3-2-4-7-18/h2-4,6-7,14-15H,5,8-13,16H2,1H3
InChIKeyUIVARLKPWVMWCZ-UHFFFAOYSA-N
XLogP4.63
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

benzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate
CID 10274280
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 5,6,11-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
CID 11003857
benzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 165483491
benzyl 4-(piperidin-1-ylmethylidene)piperidine-1-carboxylate
CID 86642880
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane
CID 163920242
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829

Frequently Asked Questions

What is the IUPAC name of benzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate?
The IUPAC name of benzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate (CID 12051610) is benzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate.
What is the SMILES notation for benzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate?
The canonical SMILES for benzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate is Cc1cc2c3c(c1)c1c(n3CCC2)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate?
The InChIKey is UIVARLKPWVMWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-17-14-19-8-5-11-26-22-10-13-25(12-9-20(22)21(15-17)23(19)26)24(27)28-16-18-6-3-2-4-7-18/h2-4,6-7,14-15H,5,8-13,16H2,1H3.
What are the key properties of benzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate?
benzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate is sourced from PubChem (CID 12051610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).