ethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate

C18H26N2O4 — CID 59836328

IUPACethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCC2)c2c1CC1(CC2)OCCO1
InChIInChI=1S/C18H26N2O4/c1-2-22-17(21)16-14-12-18(23-10-11-24-18)9-8-15(14)20(19-16)13-6-4-3-5-7-13/h13H,2-12H2,1H3
InChIKeyQCBHPGIGQQFBHJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.80
Rot. Bonds3

About ethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate

ethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate (PubChem CID 59836328) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate
PubChem CID59836328
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nameethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCC2)c2c1CC1(CC2)OCCO1
InChIInChI=1S/C18H26N2O4/c1-2-22-17(21)16-14-12-18(23-10-11-24-18)9-8-15(14)20(19-16)13-6-4-3-5-7-13/h13H,2-12H2,1H3
InChIKeyQCBHPGIGQQFBHJ-UHFFFAOYSA-N
XLogP2.80
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate?
The IUPAC name of ethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate (CID 59836328) is ethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate.
What is the SMILES notation for ethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate?
The canonical SMILES for ethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate is CCOC(=O)c1nn(C2CCCCC2)c2c1CC1(CC2)OCCO1.
What is the InChIKey of ethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate?
The InChIKey is QCBHPGIGQQFBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-2-22-17(21)16-14-12-18(23-10-11-24-18)9-8-15(14)20(19-16)13-6-4-3-5-7-13/h13H,2-12H2,1H3.
What are the key properties of ethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate?
ethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate is sourced from PubChem (CID 59836328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).