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

C34H26ClFN8O5 — CID 123945811

IUPAC6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
SMILESCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)C=Cc2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C34H26ClFN8O5/c1-37-32(46)20-7-5-19(6-8-20)22-3-2-4-24-23(22)15-16-43(31(24)33(47)40-28-13-9-21(17-38-28)34(48)49)29(45)14-10-25-27(44-18-39-41-42-44)12-11-26(35)30(25)36/h2-14,17-18,31H,15-16H2,1H3,(H,37,46)(H,48,49)(H,38,40,47)
InChIKeyOPMPSALFFULOHG-UHFFFAOYSA-N
MW681.08 g/mol
LogP4.35
Rot. Bonds8

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

6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 123945811) has the molecular formula C34H26ClFN8O5 and a molecular weight of 681.08 g/mol. Its IUPAC name is 6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
PubChem CID123945811
Molecular FormulaC34H26ClFN8O5
Molecular Weight681.08 g/mol
Exact Mass680.17
IUPAC Name6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
SMILESCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)C=Cc2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C34H26ClFN8O5/c1-37-32(46)20-7-5-19(6-8-20)22-3-2-4-24-23(22)15-16-43(31(24)33(47)40-28-13-9-21(17-38-28)34(48)49)29(45)14-10-25-27(44-18-39-41-42-44)12-11-26(35)30(25)36/h2-14,17-18,31H,15-16H2,1H3,(H,37,46)(H,48,49)(H,38,40,47)
InChIKeyOPMPSALFFULOHG-UHFFFAOYSA-N
XLogP4.35
TPSA172.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.08
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid (CID 123945811) is 6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid is CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)C=Cc2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cn2)cc1.
What is the InChIKey of 6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
The InChIKey is OPMPSALFFULOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26ClFN8O5/c1-37-32(46)20-7-5-19(6-8-20)22-3-2-4-24-23(22)15-16-43(31(24)33(47)40-28-13-9-21(17-38-28)34(48)49)29(45)14-10-25-27(44-18-39-41-42-44)12-11-26(35)30(25)36/h2-14,17-18,31H,15-16H2,1H3,(H,37,46)(H,48,49)(H,38,40,47).
What are the key properties of 6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 681.08 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 123945811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).