tert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate

C35H48N4O2 — CID 15305114

IUPACtert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate
SMILESCc1cccc(CN2CCCCN(C(=O)OC(C)(C)C)CCCN(Cc3cccc(C)c3)Cc3cccc(n3)C2)c1
InChIInChI=1S/C35H48N4O2/c1-28-12-8-14-30(22-28)24-37-18-6-7-20-39(34(40)41-35(3,4)5)21-11-19-38(25-31-15-9-13-29(2)23-31)27-33-17-10-16-32(26-37)36-33/h8-10,12-17,22-23H,6-7,11,18-21,24-27H2,1-5H3
InChIKeyVXUGZOPHVPJKDD-UHFFFAOYSA-N
MW556.80 g/mol
LogP7.12
Rot. Bonds4

About tert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate

tert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate (PubChem CID 15305114) has the molecular formula C35H48N4O2 and a molecular weight of 556.80 g/mol. Its IUPAC name is tert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate
PubChem CID15305114
Molecular FormulaC35H48N4O2
Molecular Weight556.80 g/mol
Exact Mass556.38
IUPAC Nametert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate
SMILESCc1cccc(CN2CCCCN(C(=O)OC(C)(C)C)CCCN(Cc3cccc(C)c3)Cc3cccc(n3)C2)c1
InChIInChI=1S/C35H48N4O2/c1-28-12-8-14-30(22-28)24-37-18-6-7-20-39(34(40)41-35(3,4)5)21-11-19-38(25-31-15-9-13-29(2)23-31)27-33-17-10-16-32(26-37)36-33/h8-10,12-17,22-23H,6-7,11,18-21,24-27H2,1-5H3
InChIKeyVXUGZOPHVPJKDD-UHFFFAOYSA-N
XLogP7.12
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.80
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
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tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171130205
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tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933512
tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
CID 112719873
tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 161306474
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate?
The IUPAC name of tert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate (CID 15305114) is tert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate.
What is the SMILES notation for tert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate?
The canonical SMILES for tert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate is Cc1cccc(CN2CCCCN(C(=O)OC(C)(C)C)CCCN(Cc3cccc(C)c3)Cc3cccc(n3)C2)c1.
What is the InChIKey of tert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate?
The InChIKey is VXUGZOPHVPJKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O2/c1-28-12-8-14-30(22-28)24-37-18-6-7-20-39(34(40)41-35(3,4)5)21-11-19-38(25-31-15-9-13-29(2)23-31)27-33-17-10-16-32(26-37)36-33/h8-10,12-17,22-23H,6-7,11,18-21,24-27H2,1-5H3.
What are the key properties of tert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate?
tert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate has a molecular weight of 556.80 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate is sourced from PubChem (CID 15305114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).