tert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate

C26H31ClN6O2 — CID 142791252

IUPACtert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate
SMILESCc1cncc(C2CCC(c3n[nH]c4c3-c3ncc(Cl)cc3CN(C(=O)OC(C)(C)C)C4)CC2)n1
InChIInChI=1S/C26H31ClN6O2/c1-15-10-28-12-20(30-15)16-5-7-17(8-6-16)24-22-21(31-32-24)14-33(25(34)35-26(2,3)4)13-18-9-19(27)11-29-23(18)22/h9-12,16-17H,5-8,13-14H2,1-4H3,(H,31,32)
InChIKeySJHGHZPFLUNKBT-UHFFFAOYSA-N
MW495.03 g/mol
LogP5.92
Rot. Bonds2

About tert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate

tert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate (PubChem CID 142791252) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is tert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate
PubChem CID142791252
Molecular FormulaC26H31ClN6O2
Molecular Weight495.03 g/mol
Exact Mass494.22
IUPAC Nametert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate
SMILESCc1cncc(C2CCC(c3n[nH]c4c3-c3ncc(Cl)cc3CN(C(=O)OC(C)(C)C)C4)CC2)n1
InChIInChI=1S/C26H31ClN6O2/c1-15-10-28-12-20(30-15)16-5-7-17(8-6-16)24-22-21(31-32-24)14-33(25(34)35-26(2,3)4)13-18-9-19(27)11-29-23(18)22/h9-12,16-17H,5-8,13-14H2,1-4H3,(H,31,32)
InChIKeySJHGHZPFLUNKBT-UHFFFAOYSA-N
XLogP5.92
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.03
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-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 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate
CID 142796189
tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate
CID 58851926
tert-butyl 4-(2,5-dimethyl-1H-imidazol-4-yl)piperidine-1-carboxylate
CID 89492306
tert-butyl 4-(1H-pyrazolo[4,3-c]pyridin-6-yl)piperidine-1-carboxylate
CID 168797532
tert-butyl 2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86767357
tert-butyl 8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 53493750
3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid
CID 175660609
tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 11695402
tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 46235353
tert-butyl 1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 67458286
tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 58458742
tert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
CID 142001984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate?
The IUPAC name of tert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate (CID 142791252) is tert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate.
What is the SMILES notation for tert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate?
The canonical SMILES for tert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate is Cc1cncc(C2CCC(c3n[nH]c4c3-c3ncc(Cl)cc3CN(C(=O)OC(C)(C)C)C4)CC2)n1.
What is the InChIKey of tert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate?
The InChIKey is SJHGHZPFLUNKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O2/c1-15-10-28-12-20(30-15)16-5-7-17(8-6-16)24-22-21(31-32-24)14-33(25(34)35-26(2,3)4)13-18-9-19(27)11-29-23(18)22/h9-12,16-17H,5-8,13-14H2,1-4H3,(H,31,32).
What are the key properties of tert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate?
tert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate has a molecular weight of 495.03 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate is sourced from PubChem (CID 142791252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).