6-[3-butyl-5-[1-(3-pyridin-3-yloxyanilino)ethenylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

C33H39N7O4 — CID 143256186

IUPAC6-[3-butyl-5-[1-(3-pyridin-3-yloxyanilino)ethenylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESC=C(Nc1cccc(Oc2cccnc2)c1)Nc1cc(CCCC)nn1-c1ccc2c(c1)CCNC2C(=O)NCC(O)CO
InChIInChI=1S/C33H39N7O4/c1-3-4-7-25-18-31(38-22(2)37-24-8-5-9-28(17-24)44-29-10-6-14-34-20-29)40(39-25)26-11-12-30-23(16-26)13-15-35-32(30)33(43)36-19-27(42)21-41/h5-6,8-12,14,16-18,20,27,32,35,37-38,41-42H,2-4,7,13,15,19,21H2,1H3,(H,36,43)
InChIKeyPICDPIWTJXIYOQ-UHFFFAOYSA-N
MW597.72 g/mol
LogP4.05
Rot. Bonds14

About 6-[3-butyl-5-[1-(3-pyridin-3-yloxyanilino)ethenylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

6-[3-butyl-5-[1-(3-pyridin-3-yloxyanilino)ethenylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 143256186) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is 6-[3-butyl-5-[1-(3-pyridin-3-yloxyanilino)ethenylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name6-[3-butyl-5-[1-(3-pyridin-3-yloxyanilino)ethenylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
PubChem CID143256186
Molecular FormulaC33H39N7O4
Molecular Weight597.72 g/mol
Exact Mass597.31
IUPAC Name6-[3-butyl-5-[1-(3-pyridin-3-yloxyanilino)ethenylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESC=C(Nc1cccc(Oc2cccnc2)c1)Nc1cc(CCCC)nn1-c1ccc2c(c1)CCNC2C(=O)NCC(O)CO
InChIInChI=1S/C33H39N7O4/c1-3-4-7-25-18-31(38-22(2)37-24-8-5-9-28(17-24)44-29-10-6-14-34-20-29)40(39-25)26-11-12-30-23(16-26)13-15-35-32(30)33(43)36-19-27(42)21-41/h5-6,8-12,14,16-18,20,27,32,35,37-38,41-42H,2-4,7,13,15,19,21H2,1H3,(H,36,43)
InChIKeyPICDPIWTJXIYOQ-UHFFFAOYSA-N
XLogP4.05
TPSA145.59 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 54.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 6-[3-butyl-5-[1-(3-pyridin-3-yloxyanilino)ethenylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-butyl-5-[1-(3-pyridin-3-yloxyanilino)ethenylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The IUPAC name of 6-[3-butyl-5-[1-(3-pyridin-3-yloxyanilino)ethenylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 143256186) is 6-[3-butyl-5-[1-(3-pyridin-3-yloxyanilino)ethenylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.
What is the SMILES notation for 6-[3-butyl-5-[1-(3-pyridin-3-yloxyanilino)ethenylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The canonical SMILES for 6-[3-butyl-5-[1-(3-pyridin-3-yloxyanilino)ethenylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is C=C(Nc1cccc(Oc2cccnc2)c1)Nc1cc(CCCC)nn1-c1ccc2c(c1)CCNC2C(=O)NCC(O)CO.
What is the InChIKey of 6-[3-butyl-5-[1-(3-pyridin-3-yloxyanilino)ethenylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The InChIKey is PICDPIWTJXIYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O4/c1-3-4-7-25-18-31(38-22(2)37-24-8-5-9-28(17-24)44-29-10-6-14-34-20-29)40(39-25)26-11-12-30-23(16-26)13-15-35-32(30)33(43)36-19-27(42)21-41/h5-6,8-12,14,16-18,20,27,32,35,37-38,41-42H,2-4,7,13,15,19,21H2,1H3,(H,36,43).
What are the key properties of 6-[3-butyl-5-[1-(3-pyridin-3-yloxyanilino)ethenylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
6-[3-butyl-5-[1-(3-pyridin-3-yloxyanilino)ethenylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 597.72 g/mol, XLogP of 4.05, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-butyl-5-[1-(3-pyridin-3-yloxyanilino)ethenylamino]pyrazol-1-yl]-N-(2,3-dihydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 143256186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).