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

C33H28ClFN8O5 — CID 90410133

IUPAC4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2c3cccc(-c4cnn(CCCO)c4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C33H28ClFN8O5/c34-27-10-11-28(43-19-36-39-40-43)26(30(27)35)9-12-29(45)42-15-13-24-23(21-17-37-41(18-21)14-2-16-44)3-1-4-25(24)31(42)32(46)38-22-7-5-20(6-8-22)33(47)48/h1,3-12,17-19,31,44H,2,13-16H2,(H,38,46)(H,47,48)/b12-9+
InChIKeyRZODXKVIPAHESY-FMIVXFBMSA-N
MW671.09 g/mol
LogP4.18
Rot. Bonds10

About 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(3-hydroxypropyl)pyrazol-4-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-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 90410133) has the molecular formula C33H28ClFN8O5 and a molecular weight of 671.09 g/mol. Its IUPAC name is 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(3-hydroxypropyl)pyrazol-4-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-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID90410133
Molecular FormulaC33H28ClFN8O5
Molecular Weight671.09 g/mol
Exact Mass670.19
IUPAC Name4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2c3cccc(-c4cnn(CCCO)c4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C33H28ClFN8O5/c34-27-10-11-28(43-19-36-39-40-43)26(30(27)35)9-12-29(45)42-15-13-24-23(21-17-37-41(18-21)14-2-16-44)3-1-4-25(24)31(42)32(46)38-22-7-5-20(6-8-22)33(47)48/h1,3-12,17-19,31,44H,2,13-16H2,(H,38,46)(H,47,48)/b12-9+
InChIKeyRZODXKVIPAHESY-FMIVXFBMSA-N
XLogP4.18
TPSA168.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.09
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(3-hydroxypropyl)pyrazol-4-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-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 90410133) is 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(3-hydroxypropyl)pyrazol-4-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-[1-(3-hydroxypropyl)pyrazol-4-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-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2c3cccc(-c4cnn(CCCO)c4)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-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is RZODXKVIPAHESY-FMIVXFBMSA-N. The full InChI is InChI=1S/C33H28ClFN8O5/c34-27-10-11-28(43-19-36-39-40-43)26(30(27)35)9-12-29(45)42-15-13-24-23(21-17-37-41(18-21)14-2-16-44)3-1-4-25(24)31(42)32(46)38-22-7-5-20(6-8-22)33(47)48/h1,3-12,17-19,31,44H,2,13-16H2,(H,38,46)(H,47,48)/b12-9+.
What are the key properties of 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(3-hydroxypropyl)pyrazol-4-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-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 671.09 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 90410133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).