4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C36H36ClFN8O4 — CID 71548730

IUPAC4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2c3cccc(N4CCC(N5CCCC5)CC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C36H36ClFN8O4/c37-29-11-12-31(46-22-39-41-42-46)28(33(29)38)10-13-32(47)45-21-16-26-27(34(45)35(48)40-24-8-6-23(7-9-24)36(49)50)4-3-5-30(26)44-19-14-25(15-20-44)43-17-1-2-18-43/h3-13,22,25,34H,1-2,14-21H2,(H,40,48)(H,49,50)/b13-10+
InChIKeyHFZGPBPLAMLSSC-JLHYYAGUSA-N
MW699.19 g/mol
LogP5.00
Rot. Bonds8

About 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 71548730) has the molecular formula C36H36ClFN8O4 and a molecular weight of 699.19 g/mol. Its IUPAC name is 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID71548730
Molecular FormulaC36H36ClFN8O4
Molecular Weight699.19 g/mol
Exact Mass698.25
IUPAC Name4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2c3cccc(N4CCC(N5CCCC5)CC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C36H36ClFN8O4/c37-29-11-12-31(46-22-39-41-42-46)28(33(29)38)10-13-32(47)45-21-16-26-27(34(45)35(48)40-24-8-6-23(7-9-24)36(49)50)4-3-5-30(26)44-19-14-25(15-20-44)43-17-1-2-18-43/h3-13,22,25,34H,1-2,14-21H2,(H,40,48)(H,49,50)/b13-10+
InChIKeyHFZGPBPLAMLSSC-JLHYYAGUSA-N
XLogP5.00
TPSA136.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.19
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 71548730) is 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2c3cccc(N4CCC(N5CCCC5)CC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.
What is the InChIKey of 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is HFZGPBPLAMLSSC-JLHYYAGUSA-N. The full InChI is InChI=1S/C36H36ClFN8O4/c37-29-11-12-31(46-22-39-41-42-46)28(33(29)38)10-13-32(47)45-21-16-26-27(34(45)35(48)40-24-8-6-23(7-9-24)36(49)50)4-3-5-30(26)44-19-14-25(15-20-44)43-17-1-2-18-43/h3-13,22,25,34H,1-2,14-21H2,(H,40,48)(H,49,50)/b13-10+.
What are the key properties of 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 699.19 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 71548730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).