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

C33H32ClFN8O5 — CID 156571986

IUPAC4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-methylamino]benzoic acid
SMILESCN(C)CC(=O)N(C)c1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)[C@@H]2C(=O)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C33H32ClFN8O5/c1-39(2)18-29(45)41(4)26-7-5-6-23-22(26)16-17-42(31(23)32(46)40(3)21-10-8-20(9-11-21)33(47)48)28(44)15-12-24-27(43-19-36-37-38-43)14-13-25(34)30(24)35/h5-15,19,31H,16-18H2,1-4H3,(H,47,48)/b15-12+/t31-/m0/s1
InChIKeyIXJORQOXGRZUCQ-CBCUSGRTSA-N
MW675.12 g/mol
LogP3.48
Rot. Bonds9

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

4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-methylamino]benzoic acid (PubChem CID 156571986) has the molecular formula C33H32ClFN8O5 and a molecular weight of 675.12 g/mol. Its IUPAC name is 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-methylamino]benzoic acid
PubChem CID156571986
Molecular FormulaC33H32ClFN8O5
Molecular Weight675.12 g/mol
Exact Mass674.22
IUPAC Name4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-methylamino]benzoic acid
SMILESCN(C)CC(=O)N(C)c1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)[C@@H]2C(=O)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C33H32ClFN8O5/c1-39(2)18-29(45)41(4)26-7-5-6-23-22(26)16-17-42(31(23)32(46)40(3)21-10-8-20(9-11-21)33(47)48)28(44)15-12-24-27(43-19-36-37-38-43)14-13-25(34)30(24)35/h5-15,19,31H,16-18H2,1-4H3,(H,47,48)/b15-12+/t31-/m0/s1
InChIKeyIXJORQOXGRZUCQ-CBCUSGRTSA-N
XLogP3.48
TPSA145.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.12
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-methylamino]benzoic acid?
The IUPAC name of 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-methylamino]benzoic acid (CID 156571986) is 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-methylamino]benzoic acid.
What is the SMILES notation for 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-methylamino]benzoic acid?
The canonical SMILES for 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-methylamino]benzoic acid is CN(C)CC(=O)N(C)c1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)[C@@H]2C(=O)N(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-methylamino]benzoic acid?
The InChIKey is IXJORQOXGRZUCQ-CBCUSGRTSA-N. The full InChI is InChI=1S/C33H32ClFN8O5/c1-39(2)18-29(45)41(4)26-7-5-6-23-22(26)16-17-42(31(23)32(46)40(3)21-10-8-20(9-11-21)33(47)48)28(44)15-12-24-27(43-19-36-37-38-43)14-13-25(34)30(24)35/h5-15,19,31H,16-18H2,1-4H3,(H,47,48)/b15-12+/t31-/m0/s1.
What are the key properties of 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-methylamino]benzoic acid?
4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-methylamino]benzoic acid has a molecular weight of 675.12 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-methylamino]benzoic acid is sourced from PubChem (CID 156571986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).