[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[5-(2,5,6-trimethyl-3-oxopyridazin-4-yl)tetrazol-2-yl]acetate

C20H30N6O3 — CID 98498824

IUPAC[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[5-(2,5,6-trimethyl-3-oxopyridazin-4-yl)tetrazol-2-yl]acetate
SMILESCc1nn(C)c(=O)c(-c2nnn(CC(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)n2)c1C
InChIInChI=1S/C20H30N6O3/c1-11(2)15-8-7-12(3)9-16(15)29-17(27)10-26-23-19(21-24-26)18-13(4)14(5)22-25(6)20(18)28/h11-12,15-16H,7-10H2,1-6H3/t12-,15-,16+/m0/s1
InChIKeyOMBZURZNFFPLMG-VBNZEHGJSA-N
MW402.50 g/mol
LogP2.05
Rot. Bonds5

About [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[5-(2,5,6-trimethyl-3-oxopyridazin-4-yl)tetrazol-2-yl]acetate

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[5-(2,5,6-trimethyl-3-oxopyridazin-4-yl)tetrazol-2-yl]acetate (PubChem CID 98498824) has the molecular formula C20H30N6O3 and a molecular weight of 402.50 g/mol. Its IUPAC name is [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[5-(2,5,6-trimethyl-3-oxopyridazin-4-yl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Name[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[5-(2,5,6-trimethyl-3-oxopyridazin-4-yl)tetrazol-2-yl]acetate
PubChem CID98498824
Molecular FormulaC20H30N6O3
Molecular Weight402.50 g/mol
Exact Mass402.24
IUPAC Name[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[5-(2,5,6-trimethyl-3-oxopyridazin-4-yl)tetrazol-2-yl]acetate
SMILESCc1nn(C)c(=O)c(-c2nnn(CC(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)n2)c1C
InChIInChI=1S/C20H30N6O3/c1-11(2)15-8-7-12(3)9-16(15)29-17(27)10-26-23-19(21-24-26)18-13(4)14(5)22-25(6)20(18)28/h11-12,15-16H,7-10H2,1-6H3/t12-,15-,16+/m0/s1
InChIKeyOMBZURZNFFPLMG-VBNZEHGJSA-N
XLogP2.05
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[5-(2,5,6-trimethyl-3-oxopyridazin-4-yl)tetrazol-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-(5-carbamoyltetrazol-2-yl)acetate
CID 126829772
trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
CID 45048327
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methylpiperidin-1-yl)acetate
CID 3221410
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
(5-methyl-2-propan-2-ylcyclohexyl) 2-piperidin-1-ylacetate
CID 3092154
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 51707886
3-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 25400559
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-morpholin-4-ylacetate
CID 7420672

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[5-(2,5,6-trimethyl-3-oxopyridazin-4-yl)tetrazol-2-yl]acetate?
The IUPAC name of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[5-(2,5,6-trimethyl-3-oxopyridazin-4-yl)tetrazol-2-yl]acetate (CID 98498824) is [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[5-(2,5,6-trimethyl-3-oxopyridazin-4-yl)tetrazol-2-yl]acetate.
What is the SMILES notation for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[5-(2,5,6-trimethyl-3-oxopyridazin-4-yl)tetrazol-2-yl]acetate?
The canonical SMILES for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[5-(2,5,6-trimethyl-3-oxopyridazin-4-yl)tetrazol-2-yl]acetate is Cc1nn(C)c(=O)c(-c2nnn(CC(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)n2)c1C.
What is the InChIKey of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[5-(2,5,6-trimethyl-3-oxopyridazin-4-yl)tetrazol-2-yl]acetate?
The InChIKey is OMBZURZNFFPLMG-VBNZEHGJSA-N. The full InChI is InChI=1S/C20H30N6O3/c1-11(2)15-8-7-12(3)9-16(15)29-17(27)10-26-23-19(21-24-26)18-13(4)14(5)22-25(6)20(18)28/h11-12,15-16H,7-10H2,1-6H3/t12-,15-,16+/m0/s1.
What are the key properties of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[5-(2,5,6-trimethyl-3-oxopyridazin-4-yl)tetrazol-2-yl]acetate?
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[5-(2,5,6-trimethyl-3-oxopyridazin-4-yl)tetrazol-2-yl]acetate has a molecular weight of 402.50 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[5-(2,5,6-trimethyl-3-oxopyridazin-4-yl)tetrazol-2-yl]acetate is sourced from PubChem (CID 98498824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).