2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-pyrimidin-5-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one

C32H39N5O4 — CID 162730610

IUPAC2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-pyrimidin-5-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCc1cc(C)c(CN2CCc3c(c(C)c4c(c3-c3cncnc3)OC(C)(C3CCC(N(C)C)CC3)O4)C2=O)c(=O)[nH]1
InChIInChI=1S/C32H39N5O4/c1-18-13-19(2)35-30(38)25(18)16-37-12-11-24-26(31(37)39)20(3)28-29(27(24)21-14-33-17-34-15-21)41-32(4,40-28)22-7-9-23(10-8-22)36(5)6/h13-15,17,22-23H,7-12,16H2,1-6H3,(H,35,38)
InChIKeyLLSGNOPYXREPKC-UHFFFAOYSA-N
MW557.70 g/mol
LogP4.56
Rot. Bonds5

About 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-pyrimidin-5-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one

2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-pyrimidin-5-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (PubChem CID 162730610) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-pyrimidin-5-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-pyrimidin-5-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
PubChem CID162730610
Molecular FormulaC32H39N5O4
Molecular Weight557.70 g/mol
Exact Mass557.30
IUPAC Name2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-pyrimidin-5-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCc1cc(C)c(CN2CCc3c(c(C)c4c(c3-c3cncnc3)OC(C)(C3CCC(N(C)C)CC3)O4)C2=O)c(=O)[nH]1
InChIInChI=1S/C32H39N5O4/c1-18-13-19(2)35-30(38)25(18)16-37-12-11-24-26(31(37)39)20(3)28-29(27(24)21-14-33-17-34-15-21)41-32(4,40-28)22-7-9-23(10-8-22)36(5)6/h13-15,17,22-23H,7-12,16H2,1-6H3,(H,35,38)
InChIKeyLLSGNOPYXREPKC-UHFFFAOYSA-N
XLogP4.56
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-pyrimidin-5-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-pyrimidin-5-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-pyrimidin-5-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (CID 162730610) is 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-pyrimidin-5-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.
What is the SMILES notation for 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-pyrimidin-5-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The canonical SMILES for 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-pyrimidin-5-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is Cc1cc(C)c(CN2CCc3c(c(C)c4c(c3-c3cncnc3)OC(C)(C3CCC(N(C)C)CC3)O4)C2=O)c(=O)[nH]1.
What is the InChIKey of 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-pyrimidin-5-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The InChIKey is LLSGNOPYXREPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O4/c1-18-13-19(2)35-30(38)25(18)16-37-12-11-24-26(31(37)39)20(3)28-29(27(24)21-14-33-17-34-15-21)41-32(4,40-28)22-7-9-23(10-8-22)36(5)6/h13-15,17,22-23H,7-12,16H2,1-6H3,(H,35,38).
What are the key properties of 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-pyrimidin-5-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-pyrimidin-5-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one has a molecular weight of 557.70 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-pyrimidin-5-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 162730610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).