8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

C26H32ClN5O3 — CID 90233805

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCNCCn1cc(-c2cc(OC(C)C)c(Cl)c3c2CCN(Cc2c(C)cc(C)[nH]c2=O)C3=O)cn1
InChIInChI=1S/C26H32ClN5O3/c1-15(2)35-22-11-20(18-12-29-32(13-18)9-7-28-5)19-6-8-31(26(34)23(19)24(22)27)14-21-16(3)10-17(4)30-25(21)33/h10-13,15,28H,6-9,14H2,1-5H3,(H,30,33)
InChIKeyOTXWKWZMSSQLAP-UHFFFAOYSA-N
MW498.03 g/mol
LogP3.71
Rot. Bonds8

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233805) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
PubChem CID90233805
Molecular FormulaC26H32ClN5O3
Molecular Weight498.03 g/mol
Exact Mass497.22
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCNCCn1cc(-c2cc(OC(C)C)c(Cl)c3c2CCN(Cc2c(C)cc(C)[nH]c2=O)C3=O)cn1
InChIInChI=1S/C26H32ClN5O3/c1-15(2)35-22-11-20(18-12-29-32(13-18)9-7-28-5)19-6-8-31(26(34)23(19)24(22)27)14-21-16(3)10-17(4)30-25(21)33/h10-13,15,28H,6-9,14H2,1-5H3,(H,30,33)
InChIKeyOTXWKWZMSSQLAP-UHFFFAOYSA-N
XLogP3.71
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 90233805) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is CNCCn1cc(-c2cc(OC(C)C)c(Cl)c3c2CCN(Cc2c(C)cc(C)[nH]c2=O)C3=O)cn1.
What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is OTXWKWZMSSQLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3/c1-15(2)35-22-11-20(18-12-29-32(13-18)9-7-28-5)19-6-8-31(26(34)23(19)24(22)27)14-21-16(3)10-17(4)30-25(21)33/h10-13,15,28H,6-9,14H2,1-5H3,(H,30,33).
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 498.03 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).