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

C30H36ClN5O3 — CID 90246206

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4ccc(N5CCN(C)CC5)nc4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C30H36ClN5O3/c1-18(2)39-25-15-23(21-6-7-26(32-16-21)35-12-10-34(5)11-13-35)22-8-9-36(30(38)27(22)28(25)31)17-24-19(3)14-20(4)33-29(24)37/h6-7,14-16,18H,8-13,17H2,1-5H3,(H,33,37)
InChIKeyURSCTFXPDQMEOM-UHFFFAOYSA-N
MW550.10 g/mol
LogP4.44
Rot. Bonds6

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

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90246206) has the molecular formula C30H36ClN5O3 and a molecular weight of 550.10 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
PubChem CID90246206
Molecular FormulaC30H36ClN5O3
Molecular Weight550.10 g/mol
Exact Mass549.25
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4ccc(N5CCN(C)CC5)nc4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C30H36ClN5O3/c1-18(2)39-25-15-23(21-6-7-26(32-16-21)35-12-10-34(5)11-13-35)22-8-9-36(30(38)27(22)28(25)31)17-24-19(3)14-20(4)33-29(24)37/h6-7,14-16,18H,8-13,17H2,1-5H3,(H,33,37)
InChIKeyURSCTFXPDQMEOM-UHFFFAOYSA-N
XLogP4.44
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.10
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 90246206) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4ccc(N5CCN(C)CC5)nc4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is URSCTFXPDQMEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O3/c1-18(2)39-25-15-23(21-6-7-26(32-16-21)35-12-10-34(5)11-13-35)22-8-9-36(30(38)27(22)28(25)31)17-24-19(3)14-20(4)33-29(24)37/h6-7,14-16,18H,8-13,17H2,1-5H3,(H,33,37).
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 550.10 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90246206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).