tert-butyl 3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate

C26H29N3O5 — CID 59535507

IUPACtert-butyl 3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)c2cn3c4c(cccc24)CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C26H29N3O5/c1-26(2,3)34-25(32)29-13-12-28-16-21(20-7-5-6-19(15-29)22(20)28)23(30)27-14-17-8-10-18(11-9-17)24(31)33-4/h5-11,16H,12-15H2,1-4H3,(H,27,30)
InChIKeyGAZVQCZWGRQMGN-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.11
Rot. Bonds4

About tert-butyl 3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate

tert-butyl 3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate (PubChem CID 59535507) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is tert-butyl 3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate
PubChem CID59535507
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Nametert-butyl 3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)c2cn3c4c(cccc24)CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C26H29N3O5/c1-26(2,3)34-25(32)29-13-12-28-16-21(20-7-5-6-19(15-29)22(20)28)23(30)27-14-17-8-10-18(11-9-17)24(31)33-4/h5-11,16H,12-15H2,1-4H3,(H,27,30)
InChIKeyGAZVQCZWGRQMGN-UHFFFAOYSA-N
XLogP4.11
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 3698617
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
tert-butyl (2R)-2-[(4-methoxycarbonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 98990393
tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 5133072
tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate
CID 46492559
1-O-tert-butyl 2-O-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908637
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
tert-butyl 5-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58064572
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59190812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate?
The IUPAC name of tert-butyl 3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate (CID 59535507) is tert-butyl 3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate is COC(=O)c1ccc(CNC(=O)c2cn3c4c(cccc24)CN(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate?
The InChIKey is GAZVQCZWGRQMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-26(2,3)34-25(32)29-13-12-28-16-21(20-7-5-6-19(15-29)22(20)28)23(30)27-14-17-8-10-18(11-9-17)24(31)33-4/h5-11,16H,12-15H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl 3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate?
tert-butyl 3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate is sourced from PubChem (CID 59535507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).