tert-butyl 5-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate

C26H29BrN2O3 — CID 67085886

IUPACtert-butyl 5-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
SMILESCn1c2c(c3c(C(=O)OC(C)(C)C)c(Br)cc(OCc4ccccc4)c31)C1CCC(C2)N1
InChIInChI=1S/C26H29BrN2O3/c1-26(2,3)32-25(30)21-17(27)13-20(31-14-15-8-6-5-7-9-15)24-23(21)22-18-11-10-16(28-18)12-19(22)29(24)4/h5-9,13,16,18,28H,10-12,14H2,1-4H3
InChIKeyQGPPECQDDKNISP-UHFFFAOYSA-N
MW497.43 g/mol
LogP5.82
Rot. Bonds4

About tert-butyl 5-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate

tert-butyl 5-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate (PubChem CID 67085886) has the molecular formula C26H29BrN2O3 and a molecular weight of 497.43 g/mol. Its IUPAC name is tert-butyl 5-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
PubChem CID67085886
Molecular FormulaC26H29BrN2O3
Molecular Weight497.43 g/mol
Exact Mass496.14
IUPAC Nametert-butyl 5-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
SMILESCn1c2c(c3c(C(=O)OC(C)(C)C)c(Br)cc(OCc4ccccc4)c31)C1CCC(C2)N1
InChIInChI=1S/C26H29BrN2O3/c1-26(2,3)32-25(30)21-17(27)13-20(31-14-15-8-6-5-7-9-15)24-23(21)22-18-11-10-16(28-18)12-19(22)29(24)4/h5-9,13,16,18,28H,10-12,14H2,1-4H3
InChIKeyQGPPECQDDKNISP-UHFFFAOYSA-N
XLogP5.82
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate with MolForge

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate
CID 167314801
tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate
CID 10886822
1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate
CID 11082404
2-bromo-5-methyl-4-phenylmethoxybenzoic acid
CID 151110927
tert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate
CID 23209941
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
CID 11006693
tert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate
CID 67658914
tert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate
CID 11813845
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
tert-butyl 4-bromo-7-phenylmethoxyindole-1-carboxylate
CID 171703218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?
The IUPAC name of tert-butyl 5-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate (CID 67085886) is tert-butyl 5-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate is Cn1c2c(c3c(C(=O)OC(C)(C)C)c(Br)cc(OCc4ccccc4)c31)C1CCC(C2)N1.
What is the InChIKey of tert-butyl 5-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?
The InChIKey is QGPPECQDDKNISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O3/c1-26(2,3)32-25(30)21-17(27)13-20(31-14-15-8-6-5-7-9-15)24-23(21)22-18-11-10-16(28-18)12-19(22)29(24)4/h5-9,13,16,18,28H,10-12,14H2,1-4H3.
What are the key properties of tert-butyl 5-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?
tert-butyl 5-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate has a molecular weight of 497.43 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate is sourced from PubChem (CID 67085886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).