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

C36H37ClFN7O5 — CID 90410259

IUPAC4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
SMILESCC1(C)Cc2c(OCCC3CCNCC3)cccc2[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)N1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F
InChIInChI=1S/C36H37ClFN7O5/c1-36(2)20-27-25(4-3-5-30(27)50-19-16-22-14-17-39-18-15-22)33(34(47)41-24-8-6-23(7-9-24)35(48)49)45(36)31(46)13-10-26-29(44-21-40-42-43-44)12-11-28(37)32(26)38/h3-13,21-22,33,39H,14-20H2,1-2H3,(H,41,47)(H,48,49)/b13-10+/t33-/m0/s1
InChIKeyDUBZPTHAEINITJ-ISJLHBIXSA-N
MW702.19 g/mol
LogP5.48
Rot. Bonds10

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

4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 90410259) has the molecular formula C36H37ClFN7O5 and a molecular weight of 702.19 g/mol. Its IUPAC name is 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID90410259
Molecular FormulaC36H37ClFN7O5
Molecular Weight702.19 g/mol
Exact Mass701.25
IUPAC Name4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
SMILESCC1(C)Cc2c(OCCC3CCNCC3)cccc2[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)N1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F
InChIInChI=1S/C36H37ClFN7O5/c1-36(2)20-27-25(4-3-5-30(27)50-19-16-22-14-17-39-18-15-22)33(34(47)41-24-8-6-23(7-9-24)35(48)49)45(36)31(46)13-10-26-29(44-21-40-42-43-44)12-11-28(37)32(26)38/h3-13,21-22,33,39H,14-20H2,1-2H3,(H,41,47)(H,48,49)/b13-10+/t33-/m0/s1
InChIKeyDUBZPTHAEINITJ-ISJLHBIXSA-N
XLogP5.48
TPSA151.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.19
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid (CID 90410259) is 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid is CC1(C)Cc2c(OCCC3CCNCC3)cccc2[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)N1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F.
What is the InChIKey of 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is DUBZPTHAEINITJ-ISJLHBIXSA-N. The full InChI is InChI=1S/C36H37ClFN7O5/c1-36(2)20-27-25(4-3-5-30(27)50-19-16-22-14-17-39-18-15-22)33(34(47)41-24-8-6-23(7-9-24)35(48)49)45(36)31(46)13-10-26-29(44-21-40-42-43-44)12-11-28(37)32(26)38/h3-13,21-22,33,39H,14-20H2,1-2H3,(H,41,47)(H,48,49)/b13-10+/t33-/m0/s1.
What are the key properties of 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 702.19 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 90410259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).