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

C33H32ClFN8O4 — CID 71548886

IUPAC4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
SMILESCC1(C)Cc2c(cccc2N2CCNCC2)[C@H](C(=O)Nc2ccc(C(=O)O)cc2)N1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F
InChIInChI=1S/C33H32ClFN8O4/c1-33(2)18-24-22(4-3-5-26(24)41-16-14-36-15-17-41)30(31(45)38-21-8-6-20(7-9-21)32(46)47)43(33)28(44)13-10-23-27(42-19-37-39-40-42)12-11-25(34)29(23)35/h3-13,19,30,36H,14-18H2,1-2H3,(H,38,45)(H,46,47)/b13-10+/t30-/m1/s1
InChIKeyHKMJPPSDDFTHNG-SZNWCZRISA-N
MW659.12 g/mol
LogP4.12
Rot. Bonds7

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

4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 71548886) has the molecular formula C33H32ClFN8O4 and a molecular weight of 659.12 g/mol. Its IUPAC name is 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID71548886
Molecular FormulaC33H32ClFN8O4
Molecular Weight659.12 g/mol
Exact Mass658.22
IUPAC Name4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
SMILESCC1(C)Cc2c(cccc2N2CCNCC2)[C@H](C(=O)Nc2ccc(C(=O)O)cc2)N1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F
InChIInChI=1S/C33H32ClFN8O4/c1-33(2)18-24-22(4-3-5-26(24)41-16-14-36-15-17-41)30(31(45)38-21-8-6-20(7-9-21)32(46)47)43(33)28(44)13-10-23-27(42-19-37-39-40-42)12-11-25(34)29(23)35/h3-13,19,30,36H,14-18H2,1-2H3,(H,38,45)(H,46,47)/b13-10+/t30-/m1/s1
InChIKeyHKMJPPSDDFTHNG-SZNWCZRISA-N
XLogP4.12
TPSA145.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.12
LogP ≤ 54.12
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 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid (CID 71548886) is 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid is CC1(C)Cc2c(cccc2N2CCNCC2)[C@H](C(=O)Nc2ccc(C(=O)O)cc2)N1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F.
What is the InChIKey of 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is HKMJPPSDDFTHNG-SZNWCZRISA-N. The full InChI is InChI=1S/C33H32ClFN8O4/c1-33(2)18-24-22(4-3-5-26(24)41-16-14-36-15-17-41)30(31(45)38-21-8-6-20(7-9-21)32(46)47)43(33)28(44)13-10-23-27(42-19-37-39-40-42)12-11-25(34)29(23)35/h3-13,19,30,36H,14-18H2,1-2H3,(H,38,45)(H,46,47)/b13-10+/t30-/m1/s1.
What are the key properties of 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 659.12 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-piperazin-1-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 71548886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).