ethyl 6-[[(1R)-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-carboxylate

C35H36ClFN8O5 — CID 118227749

IUPACethyl 6-[[(1R)-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-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2c3cccc(OCCC4CCNCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
InChIInChI=1S/C35H36ClFN8O5/c1-2-49-35(48)23-6-10-30(39-20-23)41-34(47)33-25-4-3-5-29(50-19-15-22-12-16-38-17-13-22)24(25)14-18-44(33)31(46)11-7-26-28(45-21-40-42-43-45)9-8-27(36)32(26)37/h3-11,20-22,33,38H,2,12-19H2,1H3,(H,39,41,47)/b11-7+/t33-/m1/s1
InChIKeySWUNGIWZWXLSRT-UCGKRWQCSA-N
MW703.18 g/mol
LogP4.57
Rot. Bonds11

About ethyl 6-[[(1R)-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-carboxylate

ethyl 6-[[(1R)-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-carboxylate (PubChem CID 118227749) has the molecular formula C35H36ClFN8O5 and a molecular weight of 703.18 g/mol. Its IUPAC name is ethyl 6-[[(1R)-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-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(1R)-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-carboxylate
PubChem CID118227749
Molecular FormulaC35H36ClFN8O5
Molecular Weight703.18 g/mol
Exact Mass702.25
IUPAC Nameethyl 6-[[(1R)-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-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2c3cccc(OCCC4CCNCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
InChIInChI=1S/C35H36ClFN8O5/c1-2-49-35(48)23-6-10-30(39-20-23)41-34(47)33-25-4-3-5-29(50-19-15-22-12-16-38-17-13-22)24(25)14-18-44(33)31(46)11-7-26-28(45-21-40-42-43-45)9-8-27(36)32(26)37/h3-11,20-22,33,38H,2,12-19H2,1H3,(H,39,41,47)/b11-7+/t33-/m1/s1
InChIKeySWUNGIWZWXLSRT-UCGKRWQCSA-N
XLogP4.57
TPSA153.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.18
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 6-[[(1R)-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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(1R)-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-carboxylate?
The IUPAC name of ethyl 6-[[(1R)-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-carboxylate (CID 118227749) is ethyl 6-[[(1R)-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-carboxylate.
What is the SMILES notation for ethyl 6-[[(1R)-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-carboxylate?
The canonical SMILES for ethyl 6-[[(1R)-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-carboxylate is CCOC(=O)c1ccc(NC(=O)[C@H]2c3cccc(OCCC4CCNCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.
What is the InChIKey of ethyl 6-[[(1R)-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-carboxylate?
The InChIKey is SWUNGIWZWXLSRT-UCGKRWQCSA-N. The full InChI is InChI=1S/C35H36ClFN8O5/c1-2-49-35(48)23-6-10-30(39-20-23)41-34(47)33-25-4-3-5-29(50-19-15-22-12-16-38-17-13-22)24(25)14-18-44(33)31(46)11-7-26-28(45-21-40-42-43-45)9-8-27(36)32(26)37/h3-11,20-22,33,38H,2,12-19H2,1H3,(H,39,41,47)/b11-7+/t33-/m1/s1.
What are the key properties of ethyl 6-[[(1R)-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-carboxylate?
ethyl 6-[[(1R)-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-carboxylate has a molecular weight of 703.18 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(1R)-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-carboxylate is sourced from PubChem (CID 118227749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).