3-[1-[1,3-dibutyl-2-oxo-8-(propylamino)imidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione

C35H46N8O3 — CID 139800871

IUPAC3-[1-[1,3-dibutyl-2-oxo-8-(propylamino)imidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
SMILESCCCCn1c(=O)n(CCCC)c2cc3c(N4CCC(n5c(=O)c6cc(C)ccc6n(C)c5=O)CC4)nnc(NCCC)c3cc21
InChIInChI=1S/C35H46N8O3/c1-6-9-16-41-29-21-25-26(22-30(29)42(35(41)46)17-10-7-2)32(38-37-31(25)36-15-8-3)40-18-13-24(14-19-40)43-33(44)27-20-23(4)11-12-28(27)39(5)34(43)45/h11-12,20-22,24H,6-10,13-19H2,1-5H3,(H,36,37)
InChIKeyQBOAEDILVCERBQ-UHFFFAOYSA-N
MW626.81 g/mol
LogP5.33
Rot. Bonds11

About 3-[1-[1,3-dibutyl-2-oxo-8-(propylamino)imidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione

3-[1-[1,3-dibutyl-2-oxo-8-(propylamino)imidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione (PubChem CID 139800871) has the molecular formula C35H46N8O3 and a molecular weight of 626.81 g/mol. Its IUPAC name is 3-[1-[1,3-dibutyl-2-oxo-8-(propylamino)imidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-[1-[1,3-dibutyl-2-oxo-8-(propylamino)imidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
PubChem CID139800871
Molecular FormulaC35H46N8O3
Molecular Weight626.81 g/mol
Exact Mass626.37
IUPAC Name3-[1-[1,3-dibutyl-2-oxo-8-(propylamino)imidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
SMILESCCCCn1c(=O)n(CCCC)c2cc3c(N4CCC(n5c(=O)c6cc(C)ccc6n(C)c5=O)CC4)nnc(NCCC)c3cc21
InChIInChI=1S/C35H46N8O3/c1-6-9-16-41-29-21-25-26(22-30(29)42(35(41)46)17-10-7-2)32(38-37-31(25)36-15-8-3)40-18-13-24(14-19-40)43-33(44)27-20-23(4)11-12-28(27)39(5)34(43)45/h11-12,20-22,24H,6-10,13-19H2,1-5H3,(H,36,37)
InChIKeyQBOAEDILVCERBQ-UHFFFAOYSA-N
XLogP5.33
TPSA111.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.81
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[1-[1,3-dibutyl-2-oxo-8-(propylamino)imidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1,3-dibutyl-2-oxo-8-(propylamino)imidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
The IUPAC name of 3-[1-[1,3-dibutyl-2-oxo-8-(propylamino)imidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione (CID 139800871) is 3-[1-[1,3-dibutyl-2-oxo-8-(propylamino)imidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione.
What is the SMILES notation for 3-[1-[1,3-dibutyl-2-oxo-8-(propylamino)imidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
The canonical SMILES for 3-[1-[1,3-dibutyl-2-oxo-8-(propylamino)imidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione is CCCCn1c(=O)n(CCCC)c2cc3c(N4CCC(n5c(=O)c6cc(C)ccc6n(C)c5=O)CC4)nnc(NCCC)c3cc21.
What is the InChIKey of 3-[1-[1,3-dibutyl-2-oxo-8-(propylamino)imidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
The InChIKey is QBOAEDILVCERBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N8O3/c1-6-9-16-41-29-21-25-26(22-30(29)42(35(41)46)17-10-7-2)32(38-37-31(25)36-15-8-3)40-18-13-24(14-19-40)43-33(44)27-20-23(4)11-12-28(27)39(5)34(43)45/h11-12,20-22,24H,6-10,13-19H2,1-5H3,(H,36,37).
What are the key properties of 3-[1-[1,3-dibutyl-2-oxo-8-(propylamino)imidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
3-[1-[1,3-dibutyl-2-oxo-8-(propylamino)imidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione has a molecular weight of 626.81 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1,3-dibutyl-2-oxo-8-(propylamino)imidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione is sourced from PubChem (CID 139800871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).