3-[1-(1,3-diethyl-2-oxoimidazo[4,5-g]isoquinolin-5-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione

C29H32N6O3 — CID 139800928

IUPAC3-[1-(1,3-diethyl-2-oxoimidazo[4,5-g]isoquinolin-5-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
SMILESCCn1c(=O)n(CC)c2cc3c(N4CCC(n5c(=O)c6cc(C)ccc6n(C)c5=O)CC4)nccc3cc21
InChIInChI=1S/C29H32N6O3/c1-5-33-24-16-19-9-12-30-26(21(19)17-25(24)34(6-2)29(33)38)32-13-10-20(11-14-32)35-27(36)22-15-18(3)7-8-23(22)31(4)28(35)37/h7-9,12,15-17,20H,5-6,10-11,13-14H2,1-4H3
InChIKeyGOMJQONYTXVCDE-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.55
Rot. Bonds4

About 3-[1-(1,3-diethyl-2-oxoimidazo[4,5-g]isoquinolin-5-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione

3-[1-(1,3-diethyl-2-oxoimidazo[4,5-g]isoquinolin-5-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione (PubChem CID 139800928) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 3-[1-(1,3-diethyl-2-oxoimidazo[4,5-g]isoquinolin-5-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-[1-(1,3-diethyl-2-oxoimidazo[4,5-g]isoquinolin-5-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
PubChem CID139800928
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name3-[1-(1,3-diethyl-2-oxoimidazo[4,5-g]isoquinolin-5-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
SMILESCCn1c(=O)n(CC)c2cc3c(N4CCC(n5c(=O)c6cc(C)ccc6n(C)c5=O)CC4)nccc3cc21
InChIInChI=1S/C29H32N6O3/c1-5-33-24-16-19-9-12-30-26(21(19)17-25(24)34(6-2)29(33)38)32-13-10-20(11-14-32)35-27(36)22-15-18(3)7-8-23(22)31(4)28(35)37/h7-9,12,15-17,20H,5-6,10-11,13-14H2,1-4H3
InChIKeyGOMJQONYTXVCDE-UHFFFAOYSA-N
XLogP3.55
TPSA87.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-diethyl-2-oxoimidazo[4,5-g]isoquinolin-5-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
The IUPAC name of 3-[1-(1,3-diethyl-2-oxoimidazo[4,5-g]isoquinolin-5-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione (CID 139800928) is 3-[1-(1,3-diethyl-2-oxoimidazo[4,5-g]isoquinolin-5-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione.
What is the SMILES notation for 3-[1-(1,3-diethyl-2-oxoimidazo[4,5-g]isoquinolin-5-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
The canonical SMILES for 3-[1-(1,3-diethyl-2-oxoimidazo[4,5-g]isoquinolin-5-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione is CCn1c(=O)n(CC)c2cc3c(N4CCC(n5c(=O)c6cc(C)ccc6n(C)c5=O)CC4)nccc3cc21.
What is the InChIKey of 3-[1-(1,3-diethyl-2-oxoimidazo[4,5-g]isoquinolin-5-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
The InChIKey is GOMJQONYTXVCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-5-33-24-16-19-9-12-30-26(21(19)17-25(24)34(6-2)29(33)38)32-13-10-20(11-14-32)35-27(36)22-15-18(3)7-8-23(22)31(4)28(35)37/h7-9,12,15-17,20H,5-6,10-11,13-14H2,1-4H3.
What are the key properties of 3-[1-(1,3-diethyl-2-oxoimidazo[4,5-g]isoquinolin-5-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
3-[1-(1,3-diethyl-2-oxoimidazo[4,5-g]isoquinolin-5-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione has a molecular weight of 512.61 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-diethyl-2-oxoimidazo[4,5-g]isoquinolin-5-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione is sourced from PubChem (CID 139800928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).