3-[1-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione

C34H42N8O3 — CID 139800961

IUPAC3-[1-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[4,5-g]phthalazin-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)nnc(NC4CCCCC4)c3cc21
InChIInChI=1S/C34H42N8O3/c1-5-40-28-19-24-25(20-29(28)41(6-2)34(40)45)31(37-36-30(24)35-22-10-8-7-9-11-22)39-16-14-23(15-17-39)42-32(43)26-18-21(3)12-13-27(26)38(4)33(42)44/h12-13,18-20,22-23H,5-11,14-17H2,1-4H3,(H,35,36)
InChIKeyCXXCIVPFTAYSKF-UHFFFAOYSA-N
MW610.76 g/mol
LogP4.69
Rot. Bonds6

About 3-[1-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione

3-[1-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione (PubChem CID 139800961) has the molecular formula C34H42N8O3 and a molecular weight of 610.76 g/mol. Its IUPAC name is 3-[1-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-[1-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
PubChem CID139800961
Molecular FormulaC34H42N8O3
Molecular Weight610.76 g/mol
Exact Mass610.34
IUPAC Name3-[1-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[4,5-g]phthalazin-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)nnc(NC4CCCCC4)c3cc21
InChIInChI=1S/C34H42N8O3/c1-5-40-28-19-24-25(20-29(28)41(6-2)34(40)45)31(37-36-30(24)35-22-10-8-7-9-11-22)39-16-14-23(15-17-39)42-32(43)26-18-21(3)12-13-27(26)38(4)33(42)44/h12-13,18-20,22-23H,5-11,14-17H2,1-4H3,(H,35,36)
InChIKeyCXXCIVPFTAYSKF-UHFFFAOYSA-N
XLogP4.69
TPSA111.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[1-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[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-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
The IUPAC name of 3-[1-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione (CID 139800961) is 3-[1-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione.
What is the SMILES notation for 3-[1-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
The canonical SMILES for 3-[1-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[4,5-g]phthalazin-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)nnc(NC4CCCCC4)c3cc21.
What is the InChIKey of 3-[1-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
The InChIKey is CXXCIVPFTAYSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O3/c1-5-40-28-19-24-25(20-29(28)41(6-2)34(40)45)31(37-36-30(24)35-22-10-8-7-9-11-22)39-16-14-23(15-17-39)42-32(43)26-18-21(3)12-13-27(26)38(4)33(42)44/h12-13,18-20,22-23H,5-11,14-17H2,1-4H3,(H,35,36).
What are the key properties of 3-[1-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?
3-[1-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione has a molecular weight of 610.76 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione is sourced from PubChem (CID 139800961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).