tert-butyl 4-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]piperazine-1-carboxylate

C41H44ClFN8O7 — CID 119081232

IUPACtert-butyl 4-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)C2c3cccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C41H44ClFN8O7/c1-40(2,3)57-38(55)25-10-12-26(13-11-25)45-36(53)35-28-8-7-9-29(37(54)48-20-22-49(23-21-48)39(56)58-41(4,5)6)27(28)18-19-50(35)33(52)17-14-30-32(51-24-44-46-47-51)16-15-31(42)34(30)43/h7-17,24,35H,18-23H2,1-6H3,(H,45,53)/b17-14+
InChIKeyNNIFULSMJLBXRX-SAPNQHFASA-N
MW815.30 g/mol
LogP5.88
Rot. Bonds7

About tert-butyl 4-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]piperazine-1-carboxylate (PubChem CID 119081232) has the molecular formula C41H44ClFN8O7 and a molecular weight of 815.30 g/mol. Its IUPAC name is tert-butyl 4-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]piperazine-1-carboxylate
PubChem CID119081232
Molecular FormulaC41H44ClFN8O7
Molecular Weight815.30 g/mol
Exact Mass814.30
IUPAC Nametert-butyl 4-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)C2c3cccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C41H44ClFN8O7/c1-40(2,3)57-38(55)25-10-12-26(13-11-25)45-36(53)35-28-8-7-9-29(37(54)48-20-22-49(23-21-48)39(56)58-41(4,5)6)27(28)18-19-50(35)33(52)17-14-30-32(51-24-44-46-47-51)16-15-31(42)34(30)43/h7-17,24,35H,18-23H2,1-6H3,(H,45,53)/b17-14+
InChIKeyNNIFULSMJLBXRX-SAPNQHFASA-N
XLogP5.88
TPSA169.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.30
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]piperazine-1-carboxylate (CID 119081232) is tert-butyl 4-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)c1ccc(NC(=O)C2c3cccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.
What is the InChIKey of tert-butyl 4-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is NNIFULSMJLBXRX-SAPNQHFASA-N. The full InChI is InChI=1S/C41H44ClFN8O7/c1-40(2,3)57-38(55)25-10-12-26(13-11-25)45-36(53)35-28-8-7-9-29(37(54)48-20-22-49(23-21-48)39(56)58-41(4,5)6)27(28)18-19-50(35)33(52)17-14-30-32(51-24-44-46-47-51)16-15-31(42)34(30)43/h7-17,24,35H,18-23H2,1-6H3,(H,45,53)/b17-14+.
What are the key properties of tert-butyl 4-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 815.30 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 119081232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).