tert-butyl 4-[4-[4-(2-chlorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]phenyl]piperazine-1-carboxylate

C35H32ClN5O3 — CID 24885475

IUPACtert-butyl 4-[4-[4-(2-chlorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4c(c3)c3c(=O)[nH]ccc3c3nc(-c5ccccc5Cl)[nH]c43)cc2)CC1
InChIInChI=1S/C35H32ClN5O3/c1-35(2,3)44-34(43)41-18-16-40(17-19-41)23-11-8-21(9-12-23)22-10-13-24-27(20-22)29-26(14-15-37-33(29)42)31-30(24)38-32(39-31)25-6-4-5-7-28(25)36/h4-15,20H,16-19H2,1-3H3,(H,37,42)(H,38,39)
InChIKeyFWPDTDFVWRLNAY-UHFFFAOYSA-N
MW606.13 g/mol
LogP7.60
Rot. Bonds3

About tert-butyl 4-[4-[4-(2-chlorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-(2-chlorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]phenyl]piperazine-1-carboxylate (PubChem CID 24885475) has the molecular formula C35H32ClN5O3 and a molecular weight of 606.13 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(2-chlorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(2-chlorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]phenyl]piperazine-1-carboxylate
PubChem CID24885475
Molecular FormulaC35H32ClN5O3
Molecular Weight606.13 g/mol
Exact Mass605.22
IUPAC Nametert-butyl 4-[4-[4-(2-chlorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4c(c3)c3c(=O)[nH]ccc3c3nc(-c5ccccc5Cl)[nH]c43)cc2)CC1
InChIInChI=1S/C35H32ClN5O3/c1-35(2,3)44-34(43)41-18-16-40(17-19-41)23-11-8-21(9-12-23)22-10-13-24-27(20-22)29-26(14-15-37-33(29)42)31-30(24)38-32(39-31)25-6-4-5-7-28(25)36/h4-15,20H,16-19H2,1-3H3,(H,37,42)(H,38,39)
InChIKeyFWPDTDFVWRLNAY-UHFFFAOYSA-N
XLogP7.60
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.13
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[4-(2-chlorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]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-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 4-[4-(2-chloro-6-morpholin-4-yl-4-pyridinyl)phenyl]piperazine-1-carboxylate
CID 86672044
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate
CID 170007411
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate
CID 67449422
ethane;5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
CID 145001741
tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperazine-1-carboxylate
CID 171572299
tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 90028518
tert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate
CID 69027828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(2-chlorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(2-chlorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]phenyl]piperazine-1-carboxylate (CID 24885475) is tert-butyl 4-[4-[4-(2-chlorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(2-chlorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(2-chlorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4c(c3)c3c(=O)[nH]ccc3c3nc(-c5ccccc5Cl)[nH]c43)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-(2-chlorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is FWPDTDFVWRLNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN5O3/c1-35(2,3)44-34(43)41-18-16-40(17-19-41)23-11-8-21(9-12-23)22-10-13-24-27(20-22)29-26(14-15-37-33(29)42)31-30(24)38-32(39-31)25-6-4-5-7-28(25)36/h4-15,20H,16-19H2,1-3H3,(H,37,42)(H,38,39).
What are the key properties of tert-butyl 4-[4-[4-(2-chlorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-(2-chlorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 606.13 g/mol, XLogP of 7.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(2-chlorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 24885475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).