N'-[5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanoyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbohydrazide

C18H27N7O5 — CID 130466646

IUPACN'-[5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanoyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbohydrazide
SMILESCn1nnc2c(C(=O)NNC(=O)C(CC(=O)C(C)(C)C)OC(C)(C)C)ncn2c1=O
InChIInChI=1S/C18H27N7O5/c1-17(2,3)11(26)8-10(30-18(4,5)6)14(27)21-22-15(28)12-13-20-23-24(7)16(29)25(13)9-19-12/h9-10H,8H2,1-7H3,(H,21,27)(H,22,28)
InChIKeyHFUOEPBBJFMQEK-UHFFFAOYSA-N
MW421.46 g/mol
LogP-0.23
Rot. Bonds5

About N'-[5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanoyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbohydrazide

N'-[5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanoyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbohydrazide (PubChem CID 130466646) has the molecular formula C18H27N7O5 and a molecular weight of 421.46 g/mol. Its IUPAC name is N'-[5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanoyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbohydrazide.

Molecular Properties

Compound NameN'-[5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanoyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbohydrazide
PubChem CID130466646
Molecular FormulaC18H27N7O5
Molecular Weight421.46 g/mol
Exact Mass421.21
IUPAC NameN'-[5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanoyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbohydrazide
SMILESCn1nnc2c(C(=O)NNC(=O)C(CC(=O)C(C)(C)C)OC(C)(C)C)ncn2c1=O
InChIInChI=1S/C18H27N7O5/c1-17(2,3)11(26)8-10(30-18(4,5)6)14(27)21-22-15(28)12-13-20-23-24(7)16(29)25(13)9-19-12/h9-10H,8H2,1-7H3,(H,21,27)(H,22,28)
InChIKeyHFUOEPBBJFMQEK-UHFFFAOYSA-N
XLogP-0.23
TPSA149.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanoyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbohydrazide?
The IUPAC name of N'-[5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanoyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbohydrazide (CID 130466646) is N'-[5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanoyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbohydrazide.
What is the SMILES notation for N'-[5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanoyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbohydrazide?
The canonical SMILES for N'-[5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanoyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbohydrazide is Cn1nnc2c(C(=O)NNC(=O)C(CC(=O)C(C)(C)C)OC(C)(C)C)ncn2c1=O.
What is the InChIKey of N'-[5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanoyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbohydrazide?
The InChIKey is HFUOEPBBJFMQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O5/c1-17(2,3)11(26)8-10(30-18(4,5)6)14(27)21-22-15(28)12-13-20-23-24(7)16(29)25(13)9-19-12/h9-10H,8H2,1-7H3,(H,21,27)(H,22,28).
What are the key properties of N'-[5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanoyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbohydrazide?
N'-[5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanoyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbohydrazide has a molecular weight of 421.46 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanoyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbohydrazide is sourced from PubChem (CID 130466646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).