6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid

C36H30ClFN8O5 — CID 118227755

IUPAC6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
SMILESCNC(=O)c1ccc(-c2cccc3c2CC(C)(C)N(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C36H30ClFN8O5/c1-36(2)17-26-23(20-7-9-21(10-8-20)33(48)39-3)5-4-6-24(26)32(34(49)42-29-15-11-22(18-40-29)35(50)51)46(36)30(47)16-12-25-28(45-19-41-43-44-45)14-13-27(37)31(25)38/h4-16,18-19,32H,17H2,1-3H3,(H,39,48)(H,50,51)(H,40,42,49)/b16-12+/t32-/m0/s1
InChIKeyUUSLXDMWAMMNJH-YMUNOAHJSA-N
MW709.14 g/mol
LogP5.13
Rot. Bonds8

About 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid

6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 118227755) has the molecular formula C36H30ClFN8O5 and a molecular weight of 709.14 g/mol. Its IUPAC name is 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
PubChem CID118227755
Molecular FormulaC36H30ClFN8O5
Molecular Weight709.14 g/mol
Exact Mass708.20
IUPAC Name6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
SMILESCNC(=O)c1ccc(-c2cccc3c2CC(C)(C)N(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C36H30ClFN8O5/c1-36(2)17-26-23(20-7-9-21(10-8-20)33(48)39-3)5-4-6-24(26)32(34(49)42-29-15-11-22(18-40-29)35(50)51)46(36)30(47)16-12-25-28(45-19-41-43-44-45)14-13-27(37)31(25)38/h4-16,18-19,32H,17H2,1-3H3,(H,39,48)(H,50,51)(H,40,42,49)/b16-12+/t32-/m0/s1
InChIKeyUUSLXDMWAMMNJH-YMUNOAHJSA-N
XLogP5.13
TPSA172.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.14
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid (CID 118227755) is 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid is CNC(=O)c1ccc(-c2cccc3c2CC(C)(C)N(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cn2)cc1.
What is the InChIKey of 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
The InChIKey is UUSLXDMWAMMNJH-YMUNOAHJSA-N. The full InChI is InChI=1S/C36H30ClFN8O5/c1-36(2)17-26-23(20-7-9-21(10-8-20)33(48)39-3)5-4-6-24(26)32(34(49)42-29-15-11-22(18-40-29)35(50)51)46(36)30(47)16-12-25-28(45-19-41-43-44-45)14-13-27(37)31(25)38/h4-16,18-19,32H,17H2,1-3H3,(H,39,48)(H,50,51)(H,40,42,49)/b16-12+/t32-/m0/s1.
What are the key properties of 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 709.14 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 118227755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).