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

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

4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 123898621) has the molecular formula C29H25ClFN7O4 and a molecular weight of 590.02 g/mol. Its IUPAC name is 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name	4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID	123898621
Molecular Formula	C29H25ClFN7O4
Molecular Weight	590.02 g/mol
Exact Mass	589.16
IUPAC Name	4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILES	CN(C)c1cccc2c1CCN(C(=O)C=Cc1c(-n3cnnn3)ccc(Cl)c1F)C2C(=O)Nc1ccc(C(=O)O)cc1
InChI	InChI=1S/C29H25ClFN7O4/c1-36(2)23-5-3-4-20-19(23)14-15-37(27(20)28(40)33-18-8-6-17(7-9-18)29(41)42)25(39)13-10-21-24(38-16-32-34-35-38)12-11-22(30)26(21)31/h3-13,16,27H,14-15H2,1-2H3,(H,33,40)(H,41,42)
InChIKey	IJLQUFPSQHCWLK-UHFFFAOYSA-N
XLogP	4.00
TPSA	133.55 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.02
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 123898621) is 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CN(C)c1cccc2c1CCN(C(=O)C=Cc1c(-n3cnnn3)ccc(Cl)c1F)C2C(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is IJLQUFPSQHCWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN7O4/c1-36(2)23-5-3-4-20-19(23)14-15-37(27(20)28(40)33-18-8-6-17(7-9-18)29(41)42)25(39)13-10-21-24(38-16-32-34-35-38)12-11-22(30)26(21)31/h3-13,16,27H,14-15H2,1-2H3,(H,33,40)(H,41,42).

What are the key properties of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 590.02 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 123898621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).