6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid

C35H32ClFN10O5 — CID 118227743

About 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid

6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 118227743) has the molecular formula C35H32ClFN10O5 and a molecular weight of 727.16 g/mol. Its IUPAC name is 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
• PubChem CID: 118227743
• Molecular Formula: C35H32ClFN10O5
• Molecular Weight: 727.16 g/mol
• Exact Mass: 726.22
• IUPAC Name: 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(NC(=O)C2c3cccc(-c4cnn(CCN5CCOCC5)c4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
• InChI: InChI=1S/C35H32ClFN10O5/c36-28-6-7-29(47-21-39-42-43-47)27(32(28)37)5-9-31(48)46-11-10-25-24(23-19-40-45(20-23)13-12-44-14-16-52-17-15-44)2-1-3-26(25)33(46)34(49)41-30-8-4-22(18-38-30)35(50)51/h1-9,18-21,33H,10-17H2,(H,50,51)(H,38,41,49)/b9-5+
• InChIKey: BPTKZHBMJMJKBD-WEVVVXLNSA-N
• XLogP: 3.52
• TPSA: 173.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.16
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid (CID 118227743) is 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid is O=C(O)c1ccc(NC(=O)C2c3cccc(-c4cnn(CCN5CCOCC5)c4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.

What is the InChIKey of 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?

The InChIKey is BPTKZHBMJMJKBD-WEVVVXLNSA-N. The full InChI is InChI=1S/C35H32ClFN10O5/c36-28-6-7-29(47-21-39-42-43-47)27(32(28)37)5-9-31(48)46-11-10-25-24(23-19-40-45(20-23)13-12-44-14-16-52-17-15-44)2-1-3-26(25)33(46)34(49)41-30-8-4-22(18-38-30)35(50)51/h1-9,18-21,33H,10-17H2,(H,50,51)(H,38,41,49)/b9-5+.

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

6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 727.16 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 118227743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).