2-tert-butyl-4-[4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]phenyl]piperazine-1-carboxylic acid

C35H36N8O3 — CID 11399356

IUPAC2-tert-butyl-4-[4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]phenyl]piperazine-1-carboxylic acid
SMILESCc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)O)C(C(C)(C)C)C4)cc3)nc2n2c3ccccc3nc12
InChIInChI=1S/C35H36N8O3/c1-21-9-8-10-22(2)29(21)43-31(44)25-19-36-32(39-30(25)42-27-12-7-6-11-26(27)38-33(42)43)37-23-13-15-24(16-14-23)40-17-18-41(34(45)46)28(20-40)35(3,4)5/h6-16,19,28H,17-18,20H2,1-5H3,(H,45,46)(H,36,37,39)
InChIKeyCHHBMIILQMNCQI-UHFFFAOYSA-N
MW616.73 g/mol
LogP6.16
Rot. Bonds4

About 2-tert-butyl-4-[4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]phenyl]piperazine-1-carboxylic acid

2-tert-butyl-4-[4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]phenyl]piperazine-1-carboxylic acid (PubChem CID 11399356) has the molecular formula C35H36N8O3 and a molecular weight of 616.73 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]phenyl]piperazine-1-carboxylic acid
PubChem CID11399356
Molecular FormulaC35H36N8O3
Molecular Weight616.73 g/mol
Exact Mass616.29
IUPAC Name2-tert-butyl-4-[4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]phenyl]piperazine-1-carboxylic acid
SMILESCc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)O)C(C(C)(C)C)C4)cc3)nc2n2c3ccccc3nc12
InChIInChI=1S/C35H36N8O3/c1-21-9-8-10-22(2)29(21)43-31(44)25-19-36-32(39-30(25)42-27-12-7-6-11-26(27)38-33(42)43)37-23-13-15-24(16-14-23)40-17-18-41(34(45)46)28(20-40)35(3,4)5/h6-16,19,28H,17-18,20H2,1-5H3,(H,45,46)(H,36,37,39)
InChIKeyCHHBMIILQMNCQI-UHFFFAOYSA-N
XLogP6.16
TPSA120.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-tert-butyl-4-[4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]phenyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

4-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]anilino]-9-(2,6-dimethylphenyl)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11388115
9-(2,6-dimethylphenyl)-4-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11421633
9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11786504
N-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide
CID 11421938
9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11157602
9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(2-piperidin-1-ylethoxy)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11169154
2-tert-butyl-4-[4-[(4-hydroxybenzoyl)amino]phenyl]piperazine-1-carboxylic acid
CID 67416135
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-phenylpyrazolo[3,4-d]pyrimidin-3-one
CID 171351565
2-tert-butyl-4-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]piperazine-1-carboxylic acid
CID 67413487
2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one
CID 46701232
2-tert-butyl-4-(7-hydroxyquinolin-4-yl)piperazine-1-carboxylic acid
CID 175817762
8-cyclopentyl-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 5330345

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]phenyl]piperazine-1-carboxylic acid (CID 11399356) is 2-tert-butyl-4-[4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]phenyl]piperazine-1-carboxylic acid is Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)O)C(C(C)(C)C)C4)cc3)nc2n2c3ccccc3nc12.
What is the InChIKey of 2-tert-butyl-4-[4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]phenyl]piperazine-1-carboxylic acid?
The InChIKey is CHHBMIILQMNCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N8O3/c1-21-9-8-10-22(2)29(21)43-31(44)25-19-36-32(39-30(25)42-27-12-7-6-11-26(27)38-33(42)43)37-23-13-15-24(16-14-23)40-17-18-41(34(45)46)28(20-40)35(3,4)5/h6-16,19,28H,17-18,20H2,1-5H3,(H,45,46)(H,36,37,39).
What are the key properties of 2-tert-butyl-4-[4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]phenyl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]phenyl]piperazine-1-carboxylic acid has a molecular weight of 616.73 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 11399356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).