(6aS,9aR)-8-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one

C23H25N5O3 — CID 136680963

IUPAC(6aS,9aR)-8-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
SMILESCCn1nc(CC(=O)N2C[C@H]3CCc4c(nc(C)[nH]c4=O)[C@H]3C2)c2ccccc2c1=O
InChIInChI=1S/C23H25N5O3/c1-3-28-23(31)16-7-5-4-6-15(16)19(26-28)10-20(29)27-11-14-8-9-17-21(18(14)12-27)24-13(2)25-22(17)30/h4-7,14,18H,3,8-12H2,1-2H3,(H,24,25,30)/t14-,18+/m1/s1
InChIKeyPPGXMSCCWHOSHP-KDOFPFPSSA-N
MW419.49 g/mol
LogP1.54
Rot. Bonds3

About (6aS,9aR)-8-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one

(6aS,9aR)-8-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one (PubChem CID 136680963) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is (6aS,9aR)-8-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one.

Molecular Properties

Compound Name(6aS,9aR)-8-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
PubChem CID136680963
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name(6aS,9aR)-8-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
SMILESCCn1nc(CC(=O)N2C[C@H]3CCc4c(nc(C)[nH]c4=O)[C@H]3C2)c2ccccc2c1=O
InChIInChI=1S/C23H25N5O3/c1-3-28-23(31)16-7-5-4-6-15(16)19(26-28)10-20(29)27-11-14-8-9-17-21(18(14)12-27)24-13(2)25-22(17)30/h4-7,14,18H,3,8-12H2,1-2H3,(H,24,25,30)/t14-,18+/m1/s1
InChIKeyPPGXMSCCWHOSHP-KDOFPFPSSA-N
XLogP1.54
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6aS,9aR)-8-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one with MolForge

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Related Compounds

ethyl 2-(3-ethyl-4-oxophthalazin-1-yl)acetate
CID 872390
ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate
CID 793412
4-(aminomethyl)-2-ethylphthalazin-1-one
CID 819195
1'-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 110219409
ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate
CID 14519538
ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate
CID 2779137
2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one
CID 119577518
(3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125149122
2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid
CID 102534128
4-benzyl-2-ethylphthalazin-1-one
CID 18336950
4-[2-(3-ethoxypiperidin-1-yl)-2-oxoethyl]-2-methylphthalazin-1-one
CID 47736317
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one
CID 136663311

Frequently Asked Questions

What is the IUPAC name of (6aS,9aR)-8-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The IUPAC name of (6aS,9aR)-8-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one (CID 136680963) is (6aS,9aR)-8-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one.
What is the SMILES notation for (6aS,9aR)-8-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The canonical SMILES for (6aS,9aR)-8-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one is CCn1nc(CC(=O)N2C[C@H]3CCc4c(nc(C)[nH]c4=O)[C@H]3C2)c2ccccc2c1=O.
What is the InChIKey of (6aS,9aR)-8-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The InChIKey is PPGXMSCCWHOSHP-KDOFPFPSSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-3-28-23(31)16-7-5-4-6-15(16)19(26-28)10-20(29)27-11-14-8-9-17-21(18(14)12-27)24-13(2)25-22(17)30/h4-7,14,18H,3,8-12H2,1-2H3,(H,24,25,30)/t14-,18+/m1/s1.
What are the key properties of (6aS,9aR)-8-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
(6aS,9aR)-8-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one has a molecular weight of 419.49 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9aR)-8-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one is sourced from PubChem (CID 136680963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).