tert-butyl 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate

C38H41ClFN7O4 — CID 153217078

About tert-butyl 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate

tert-butyl 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate (PubChem CID 153217078) has the molecular formula C38H41ClFN7O4 and a molecular weight of 714.24 g/mol. Its IUPAC name is tert-butyl 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate
• PubChem CID: 153217078
• Molecular Formula: C38H41ClFN7O4
• Molecular Weight: 714.24 g/mol
• Exact Mass: 713.29
• IUPAC Name: tert-butyl 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate
• SMILES: CN(C)[C@H]1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)C1
• InChI: InChI=1S/C38H41ClFN7O4/c1-38(2,3)51-37(50)25-11-9-24(10-12-25)21-33(48)36-28-7-6-8-31(45-19-17-26(22-45)44(4)5)27(28)18-20-46(36)34(49)16-13-29-32(47-23-41-42-43-47)15-14-30(39)35(29)40/h6-16,23,26,36H,17-22H2,1-5H3/b16-13+/t26-,36-/m0/s1
• InChIKey: WMXOQQTTZHQOBI-JQEJBMDLSA-N
• XLogP: 5.50
• TPSA: 113.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.24
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate?

The IUPAC name of tert-butyl 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate (CID 153217078) is tert-butyl 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate.

What is the SMILES notation for tert-butyl 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate?

The canonical SMILES for tert-butyl 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate is CN(C)[C@H]1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)C1.

What is the InChIKey of tert-butyl 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate?

The InChIKey is WMXOQQTTZHQOBI-JQEJBMDLSA-N. The full InChI is InChI=1S/C38H41ClFN7O4/c1-38(2,3)51-37(50)25-11-9-24(10-12-25)21-33(48)36-28-7-6-8-31(45-19-17-26(22-45)44(4)5)27(28)18-20-46(36)34(49)16-13-29-32(47-23-41-42-43-47)15-14-30(39)35(29)40/h6-16,23,26,36H,17-22H2,1-5H3/b16-13+/t26-,36-/m0/s1.

What are the key properties of tert-butyl 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate?

tert-butyl 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate has a molecular weight of 714.24 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate is sourced from PubChem (CID 153217078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).