2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate

C36H49ClN6O4 — CID 143001872

IUPAC2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate
SMILESCn1cncc1C(NC(=O)OC1(C)CCC1)C1=C/C(=C/C/C=C\N)CC(N2CCN(C(=O)OCC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C36H49ClN6O4/c1-35(2,3)23-46-34(45)43-17-15-42(16-18-43)30-20-25(9-6-7-14-38)19-29(28-21-26(37)10-11-27(28)30)32(31-22-39-24-41(31)5)40-33(44)47-36(4)12-8-13-36/h7,9-11,14,19,21-22,24,30,32H,6,8,12-13,15-18,20,23,38H2,1-5H3,(H,40,44)/b14-7-,25-9-
InChIKeyXAQJNQHREATYRC-LKAWQIKZSA-N
MW665.28 g/mol
LogP6.90
Rot. Bonds8

About 2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate

2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate (PubChem CID 143001872) has the molecular formula C36H49ClN6O4 and a molecular weight of 665.28 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate
PubChem CID143001872
Molecular FormulaC36H49ClN6O4
Molecular Weight665.28 g/mol
Exact Mass664.35
IUPAC Name2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate
SMILESCn1cncc1C(NC(=O)OC1(C)CCC1)C1=C/C(=C/C/C=C\N)CC(N2CCN(C(=O)OCC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C36H49ClN6O4/c1-35(2,3)23-46-34(45)43-17-15-42(16-18-43)30-20-25(9-6-7-14-38)19-29(28-21-26(37)10-11-27(28)30)32(31-22-39-24-41(31)5)40-33(44)47-36(4)12-8-13-36/h7,9-11,14,19,21-22,24,30,32H,6,8,12-13,15-18,20,23,38H2,1-5H3,(H,40,44)/b14-7-,25-9-
InChIKeyXAQJNQHREATYRC-LKAWQIKZSA-N
XLogP6.90
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.28
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate (CID 143001872) is 2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate is Cn1cncc1C(NC(=O)OC1(C)CCC1)C1=C/C(=C/C/C=C\N)CC(N2CCN(C(=O)OCC(C)(C)C)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate?
The InChIKey is XAQJNQHREATYRC-LKAWQIKZSA-N. The full InChI is InChI=1S/C36H49ClN6O4/c1-35(2,3)23-46-34(45)43-17-15-42(16-18-43)30-20-25(9-6-7-14-38)19-29(28-21-26(37)10-11-27(28)30)32(31-22-39-24-41(31)5)40-33(44)47-36(4)12-8-13-36/h7,9-11,14,19,21-22,24,30,32H,6,8,12-13,15-18,20,23,38H2,1-5H3,(H,40,44)/b14-7-,25-9-.
What are the key properties of 2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate?
2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate has a molecular weight of 665.28 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate is sourced from PubChem (CID 143001872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).