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

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

4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 156572066) has the molecular formula C31H30ClFN8O4 and a molecular weight of 633.08 g/mol. Its IUPAC name is 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name	4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID	156572066
Molecular Formula	C31H30ClFN8O4
Molecular Weight	633.08 g/mol
Exact Mass	632.21
IUPAC Name	4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILES	CN(C)CCNc1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)[C@H]2C(=O)Nc1ccc(C(=O)O)cc1
InChI	InChI=1S/C31H30ClFN8O4/c1-39(2)17-15-34-25-5-3-4-22-21(25)14-16-40(29(22)30(43)36-20-8-6-19(7-9-20)31(44)45)27(42)13-10-23-26(41-18-35-37-38-41)12-11-24(32)28(23)33/h3-13,18,29,34H,14-17H2,1-2H3,(H,36,43)(H,44,45)/b13-10+/t29-/m1/s1
InChIKey	BSTVNQLIJLCBHM-RBUXCVQISA-N
XLogP	3.90
TPSA	145.58 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.08
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 156572066) is 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CN(C)CCNc1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)[C@H]2C(=O)Nc1ccc(C(=O)O)cc1.

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

The InChIKey is BSTVNQLIJLCBHM-RBUXCVQISA-N. The full InChI is InChI=1S/C31H30ClFN8O4/c1-39(2)17-15-34-25-5-3-4-22-21(25)14-16-40(29(22)30(43)36-20-8-6-19(7-9-20)31(44)45)27(42)13-10-23-26(41-18-35-37-38-41)12-11-24(32)28(23)33/h3-13,18,29,34H,14-17H2,1-2H3,(H,36,43)(H,44,45)/b13-10+/t29-/m1/s1.

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

4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 633.08 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 156572066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).