tert-butyl N-[2-[3-ethyl-3-methyl-1-[4-[4-methyl-11-(3-methylphenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]ethylidene]carbamate

C37H41N5O2 — CID 91568173

IUPACtert-butyl N-[2-[3-ethyl-3-methyl-1-[4-[4-methyl-11-(3-methylphenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]ethylidene]carbamate
SMILESCCC1(C)CC(CC=NC(=O)OC(C)(C)C)(c2ccc(-c3nc4c(cnc5cc(C)nn54)cc3-c3cccc(C)c3)cc2)C1
InChIInChI=1S/C37H41N5O2/c1-8-36(7)22-37(23-36,16-17-38-34(43)44-35(4,5)6)29-14-12-26(13-15-29)32-30(27-11-9-10-24(2)18-27)20-28-21-39-31-19-25(3)41-42(31)33(28)40-32/h9-15,17-21H,8,16,22-23H2,1-7H3
InChIKeyTZDSVZZTSCXDBJ-UHFFFAOYSA-N
MW587.77 g/mol
LogP9.07
Rot. Bonds6

About tert-butyl N-[2-[3-ethyl-3-methyl-1-[4-[4-methyl-11-(3-methylphenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]ethylidene]carbamate

tert-butyl N-[2-[3-ethyl-3-methyl-1-[4-[4-methyl-11-(3-methylphenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]ethylidene]carbamate (PubChem CID 91568173) has the molecular formula C37H41N5O2 and a molecular weight of 587.77 g/mol. Its IUPAC name is tert-butyl N-[2-[3-ethyl-3-methyl-1-[4-[4-methyl-11-(3-methylphenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]ethylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-ethyl-3-methyl-1-[4-[4-methyl-11-(3-methylphenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]ethylidene]carbamate
PubChem CID91568173
Molecular FormulaC37H41N5O2
Molecular Weight587.77 g/mol
Exact Mass587.33
IUPAC Nametert-butyl N-[2-[3-ethyl-3-methyl-1-[4-[4-methyl-11-(3-methylphenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]ethylidene]carbamate
SMILESCCC1(C)CC(CC=NC(=O)OC(C)(C)C)(c2ccc(-c3nc4c(cnc5cc(C)nn54)cc3-c3cccc(C)c3)cc2)C1
InChIInChI=1S/C37H41N5O2/c1-8-36(7)22-37(23-36,16-17-38-34(43)44-35(4,5)6)29-14-12-26(13-15-29)32-30(27-11-9-10-24(2)18-27)20-28-21-39-31-19-25(3)41-42(31)33(28)40-32/h9-15,17-21H,8,16,22-23H2,1-7H3
InChIKeyTZDSVZZTSCXDBJ-UHFFFAOYSA-N
XLogP9.07
TPSA81.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[3-ethyl-3-methyl-1-[4-[4-methyl-11-(3-methylphenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]ethylidene]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-ethyl-3-methyl-1-[4-[4-methyl-11-(3-methylphenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]ethylidene]carbamate?
The IUPAC name of tert-butyl N-[2-[3-ethyl-3-methyl-1-[4-[4-methyl-11-(3-methylphenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]ethylidene]carbamate (CID 91568173) is tert-butyl N-[2-[3-ethyl-3-methyl-1-[4-[4-methyl-11-(3-methylphenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]ethylidene]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-ethyl-3-methyl-1-[4-[4-methyl-11-(3-methylphenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]ethylidene]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-ethyl-3-methyl-1-[4-[4-methyl-11-(3-methylphenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]ethylidene]carbamate is CCC1(C)CC(CC=NC(=O)OC(C)(C)C)(c2ccc(-c3nc4c(cnc5cc(C)nn54)cc3-c3cccc(C)c3)cc2)C1.
What is the InChIKey of tert-butyl N-[2-[3-ethyl-3-methyl-1-[4-[4-methyl-11-(3-methylphenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]ethylidene]carbamate?
The InChIKey is TZDSVZZTSCXDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O2/c1-8-36(7)22-37(23-36,16-17-38-34(43)44-35(4,5)6)29-14-12-26(13-15-29)32-30(27-11-9-10-24(2)18-27)20-28-21-39-31-19-25(3)41-42(31)33(28)40-32/h9-15,17-21H,8,16,22-23H2,1-7H3.
What are the key properties of tert-butyl N-[2-[3-ethyl-3-methyl-1-[4-[4-methyl-11-(3-methylphenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]ethylidene]carbamate?
tert-butyl N-[2-[3-ethyl-3-methyl-1-[4-[4-methyl-11-(3-methylphenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]ethylidene]carbamate has a molecular weight of 587.77 g/mol, XLogP of 9.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-ethyl-3-methyl-1-[4-[4-methyl-11-(3-methylphenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]ethylidene]carbamate is sourced from PubChem (CID 91568173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).