tert-butyl 4-[3-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]phenyl]piperazine-1-carboxylate

C30H32ClN7O2 — CID 169074706

IUPACtert-butyl 4-[3-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(/N=c3\ncc4cc(-c5ccccc5Cl)c5n(c-4n3)CCN5)c2)CC1
InChIInChI=1S/C30H32ClN7O2/c1-30(2,3)40-29(39)37-15-13-36(14-16-37)22-8-6-7-21(18-22)34-28-33-19-20-17-24(23-9-4-5-10-25(23)31)27-32-11-12-38(27)26(20)35-28/h4-10,17-19,32H,11-16H2,1-3H3/b34-28+
InChIKeyHDWPTRWQAWIQLT-CDSHQWRTSA-N
MW558.09 g/mol
LogP5.42
Rot. Bonds3

About tert-butyl 4-[3-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]phenyl]piperazine-1-carboxylate (PubChem CID 169074706) has the molecular formula C30H32ClN7O2 and a molecular weight of 558.09 g/mol. Its IUPAC name is tert-butyl 4-[3-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]phenyl]piperazine-1-carboxylate
PubChem CID169074706
Molecular FormulaC30H32ClN7O2
Molecular Weight558.09 g/mol
Exact Mass557.23
IUPAC Nametert-butyl 4-[3-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(/N=c3\ncc4cc(-c5ccccc5Cl)c5n(c-4n3)CCN5)c2)CC1
InChIInChI=1S/C30H32ClN7O2/c1-30(2,3)40-29(39)37-15-13-36(14-16-37)22-8-6-7-21(18-22)34-28-33-19-20-17-24(23-9-4-5-10-25(23)31)27-32-11-12-38(27)26(20)35-28/h4-10,17-19,32H,11-16H2,1-3H3/b34-28+
InChIKeyHDWPTRWQAWIQLT-CDSHQWRTSA-N
XLogP5.42
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.09
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]phenyl]piperazine-1-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

tert-butyl 4-[4-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 169075211
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate
CID 163422104
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate
CID 23531025
tert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate
CID 69027828
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]phenyl]piperazine-1-carboxylate (CID 169074706) is tert-butyl 4-[3-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(/N=c3\ncc4cc(-c5ccccc5Cl)c5n(c-4n3)CCN5)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is HDWPTRWQAWIQLT-CDSHQWRTSA-N. The full InChI is InChI=1S/C30H32ClN7O2/c1-30(2,3)40-29(39)37-15-13-36(14-16-37)22-8-6-7-21(18-22)34-28-33-19-20-17-24(23-9-4-5-10-25(23)31)27-32-11-12-38(27)26(20)35-28/h4-10,17-19,32H,11-16H2,1-3H3/b34-28+.
What are the key properties of tert-butyl 4-[3-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 558.09 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 169074706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).