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

C34H28ClFN8O4 — CID 118796714

IUPAC4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCN(C)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C34H28ClFN8O4/c1-42(2)29-14-8-21(18-37-29)23-4-3-5-25-24(23)16-17-43(32(25)33(46)39-22-9-6-20(7-10-22)34(47)48)30(45)15-11-26-28(44-19-38-40-41-44)13-12-27(35)31(26)36/h3-15,18-19,32H,16-17H2,1-2H3,(H,39,46)(H,47,48)/b15-11+
InChIKeyXQEDLYPFZCZRQJ-RVDMUPIBSA-N
MW667.10 g/mol
LogP5.06
Rot. Bonds8

About 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 118796714) has the molecular formula C34H28ClFN8O4 and a molecular weight of 667.10 g/mol. Its IUPAC name is 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID118796714
Molecular FormulaC34H28ClFN8O4
Molecular Weight667.10 g/mol
Exact Mass666.19
IUPAC Name4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCN(C)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C34H28ClFN8O4/c1-42(2)29-14-8-21(18-37-29)23-4-3-5-25-24(23)16-17-43(32(25)33(46)39-22-9-6-20(7-10-22)34(47)48)30(45)15-11-26-28(44-19-38-40-41-44)13-12-27(35)31(26)36/h3-15,18-19,32H,16-17H2,1-2H3,(H,39,46)(H,47,48)/b15-11+
InChIKeyXQEDLYPFZCZRQJ-RVDMUPIBSA-N
XLogP5.06
TPSA146.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.10
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 118796714) is 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CN(C)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is XQEDLYPFZCZRQJ-RVDMUPIBSA-N. The full InChI is InChI=1S/C34H28ClFN8O4/c1-42(2)29-14-8-21(18-37-29)23-4-3-5-25-24(23)16-17-43(32(25)33(46)39-22-9-6-20(7-10-22)34(47)48)30(45)15-11-26-28(44-19-38-40-41-44)13-12-27(35)31(26)36/h3-15,18-19,32H,16-17H2,1-2H3,(H,39,46)(H,47,48)/b15-11+.
What are the key properties of 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 667.10 g/mol, XLogP of 5.06, 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-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118796714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).