pyridin-2-ylmethyl 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

C44H39ClFN9O5 — CID 118796712

IUPACpyridin-2-ylmethyl 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
SMILESCN(C)CCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@H]3C(=O)Nc2ccc(C(=O)OCc3ccccn3)cc2)cc1
InChIInChI=1S/C44H39ClFN9O5/c1-53(2)25-23-48-42(57)29-11-9-28(10-12-29)33-7-5-8-35-34(33)21-24-54(39(56)20-17-36-38(55-27-49-51-52-55)19-18-37(45)40(36)46)41(35)43(58)50-31-15-13-30(14-16-31)44(59)60-26-32-6-3-4-22-47-32/h3-20,22,27,41H,21,23-26H2,1-2H3,(H,48,57)(H,50,58)/b20-17+/t41-/m1/s1
InChIKeyZWHOUMAATIUFQQ-NKEVVXHWSA-N
MW828.30 g/mol
LogP5.94
Rot. Bonds13

About pyridin-2-ylmethyl 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

pyridin-2-ylmethyl 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (PubChem CID 118796712) has the molecular formula C44H39ClFN9O5 and a molecular weight of 828.30 g/mol. Its IUPAC name is pyridin-2-ylmethyl 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
PubChem CID118796712
Molecular FormulaC44H39ClFN9O5
Molecular Weight828.30 g/mol
Exact Mass827.27
IUPAC Namepyridin-2-ylmethyl 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
SMILESCN(C)CCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@H]3C(=O)Nc2ccc(C(=O)OCc3ccccn3)cc2)cc1
InChIInChI=1S/C44H39ClFN9O5/c1-53(2)25-23-48-42(57)29-11-9-28(10-12-29)33-7-5-8-35-34(33)21-24-54(39(56)20-17-36-38(55-27-49-51-52-55)19-18-37(45)40(36)46)41(35)43(58)50-31-15-13-30(14-16-31)44(59)60-26-32-6-3-4-22-47-32/h3-20,22,27,41H,21,23-26H2,1-2H3,(H,48,57)(H,50,58)/b20-17+/t41-/m1/s1
InChIKeyZWHOUMAATIUFQQ-NKEVVXHWSA-N
XLogP5.94
TPSA164.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.30
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 pyridin-2-ylmethyl 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
The IUPAC name of pyridin-2-ylmethyl 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (CID 118796712) is pyridin-2-ylmethyl 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.
What is the SMILES notation for pyridin-2-ylmethyl 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
The canonical SMILES for pyridin-2-ylmethyl 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is CN(C)CCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@H]3C(=O)Nc2ccc(C(=O)OCc3ccccn3)cc2)cc1.
What is the InChIKey of pyridin-2-ylmethyl 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
The InChIKey is ZWHOUMAATIUFQQ-NKEVVXHWSA-N. The full InChI is InChI=1S/C44H39ClFN9O5/c1-53(2)25-23-48-42(57)29-11-9-28(10-12-29)33-7-5-8-35-34(33)21-24-54(39(56)20-17-36-38(55-27-49-51-52-55)19-18-37(45)40(36)46)41(35)43(58)50-31-15-13-30(14-16-31)44(59)60-26-32-6-3-4-22-47-32/h3-20,22,27,41H,21,23-26H2,1-2H3,(H,48,57)(H,50,58)/b20-17+/t41-/m1/s1.
What are the key properties of pyridin-2-ylmethyl 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
pyridin-2-ylmethyl 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate has a molecular weight of 828.30 g/mol, XLogP of 5.94, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is sourced from PubChem (CID 118796712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).