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

C33H32ClFN8O5 — CID 118227760

IUPAC6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-piperidin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(OCCC4CCNCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
InChIInChI=1S/C33H32ClFN8O5/c34-25-6-7-26(43-19-38-40-41-43)24(30(25)35)5-9-29(44)42-16-12-22-23(2-1-3-27(22)48-17-13-20-10-14-36-15-11-20)31(42)32(45)39-28-8-4-21(18-37-28)33(46)47/h1-9,18-20,31,36H,10-17H2,(H,46,47)(H,37,39,45)/b9-5+/t31-/m0/s1
InChIKeyHAWYMVRPCNDJEH-BGSSQAFASA-N
MW675.12 g/mol
LogP4.09
Rot. Bonds10

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

6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-piperidin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 118227760) has the molecular formula C33H32ClFN8O5 and a molecular weight of 675.12 g/mol. Its IUPAC name is 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-piperidin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-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]-5-(2-piperidin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
PubChem CID118227760
Molecular FormulaC33H32ClFN8O5
Molecular Weight675.12 g/mol
Exact Mass674.22
IUPAC Name6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-piperidin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(OCCC4CCNCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
InChIInChI=1S/C33H32ClFN8O5/c34-25-6-7-26(43-19-38-40-41-43)24(30(25)35)5-9-29(44)42-16-12-22-23(2-1-3-27(22)48-17-13-20-10-14-36-15-11-20)31(42)32(45)39-28-8-4-21(18-37-28)33(46)47/h1-9,18-20,31,36H,10-17H2,(H,46,47)(H,37,39,45)/b9-5+/t31-/m0/s1
InChIKeyHAWYMVRPCNDJEH-BGSSQAFASA-N
XLogP4.09
TPSA164.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.12
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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]-5-(2-piperidin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-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]-5-(2-piperidin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-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]-5-(2-piperidin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid (CID 118227760) is 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-piperidin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-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]-5-(2-piperidin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-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]-5-(2-piperidin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid is O=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(OCCC4CCNCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.
What is the InChIKey of 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-piperidin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
The InChIKey is HAWYMVRPCNDJEH-BGSSQAFASA-N. The full InChI is InChI=1S/C33H32ClFN8O5/c34-25-6-7-26(43-19-38-40-41-43)24(30(25)35)5-9-29(44)42-16-12-22-23(2-1-3-27(22)48-17-13-20-10-14-36-15-11-20)31(42)32(45)39-28-8-4-21(18-37-28)33(46)47/h1-9,18-20,31,36H,10-17H2,(H,46,47)(H,37,39,45)/b9-5+/t31-/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]-5-(2-piperidin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?
6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-piperidin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 675.12 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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]-5-(2-piperidin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 118227760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).