6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-2H-isoquinoline-4-carboxamide

C27H26Cl2N6O3 — CID 178029303

IUPAC6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-2H-isoquinoline-4-carboxamide
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1ccc2c(=O)[nH]cc(C(=O)NCCc3ccn[nH]3)c2c1
InChIInChI=1S/C27H26Cl2N6O3/c1-15-25-16(10-17(28)11-23(25)29)6-9-35(15)24(36)14-31-19-2-3-20-21(12-19)22(13-32-26(20)37)27(38)30-7-4-18-5-8-33-34-18/h2-3,5,8,10-13,15,31H,4,6-7,9,14H2,1H3,(H,30,38)(H,32,37)(H,33,34)
InChIKeyBZJMCYRHTZZHGY-UHFFFAOYSA-N
MW553.45 g/mol
LogP4.09
Rot. Bonds7

About 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-2H-isoquinoline-4-carboxamide

6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-2H-isoquinoline-4-carboxamide (PubChem CID 178029303) has the molecular formula C27H26Cl2N6O3 and a molecular weight of 553.45 g/mol. Its IUPAC name is 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-2H-isoquinoline-4-carboxamide
PubChem CID178029303
Molecular FormulaC27H26Cl2N6O3
Molecular Weight553.45 g/mol
Exact Mass552.14
IUPAC Name6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-2H-isoquinoline-4-carboxamide
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1ccc2c(=O)[nH]cc(C(=O)NCCc3ccn[nH]3)c2c1
InChIInChI=1S/C27H26Cl2N6O3/c1-15-25-16(10-17(28)11-23(25)29)6-9-35(15)24(36)14-31-19-2-3-20-21(12-19)22(13-32-26(20)37)27(38)30-7-4-18-5-8-33-34-18/h2-3,5,8,10-13,15,31H,4,6-7,9,14H2,1H3,(H,30,38)(H,32,37)(H,33,34)
InChIKeyBZJMCYRHTZZHGY-UHFFFAOYSA-N
XLogP4.09
TPSA122.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.45
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-2H-isoquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-2H-isoquinoline-4-carboxamide?
The IUPAC name of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-2H-isoquinoline-4-carboxamide (CID 178029303) is 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-2H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-2H-isoquinoline-4-carboxamide is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1ccc2c(=O)[nH]cc(C(=O)NCCc3ccn[nH]3)c2c1.
What is the InChIKey of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-2H-isoquinoline-4-carboxamide?
The InChIKey is BZJMCYRHTZZHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N6O3/c1-15-25-16(10-17(28)11-23(25)29)6-9-35(15)24(36)14-31-19-2-3-20-21(12-19)22(13-32-26(20)37)27(38)30-7-4-18-5-8-33-34-18/h2-3,5,8,10-13,15,31H,4,6-7,9,14H2,1H3,(H,30,38)(H,32,37)(H,33,34).
What are the key properties of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-2H-isoquinoline-4-carboxamide?
6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-2H-isoquinoline-4-carboxamide has a molecular weight of 553.45 g/mol, XLogP of 4.09, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 178029303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).