ethyl (6R)-6-[4-[3-(5-methyl-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C23H32N6O2 — CID 155683305

IUPACethyl (6R)-6-[4-[3-(5-methyl-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncccc4-c4ncc(C)[nH]4)CC3)C2)C1
InChIInChI=1S/C23H32N6O2/c1-3-31-22(30)29-15-23(16-29)7-6-18(13-23)27-9-11-28(12-10-27)21-19(5-4-8-24-21)20-25-14-17(2)26-20/h4-5,8,14,18H,3,6-7,9-13,15-16H2,1-2H3,(H,25,26)/t18-/m1/s1
InChIKeyAHQDHORQWYAVLO-GOSISDBHSA-N
MW424.55 g/mol
LogP2.91
Rot. Bonds4

About ethyl (6R)-6-[4-[3-(5-methyl-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

ethyl (6R)-6-[4-[3-(5-methyl-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 155683305) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is ethyl (6R)-6-[4-[3-(5-methyl-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-[4-[3-(5-methyl-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID155683305
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Nameethyl (6R)-6-[4-[3-(5-methyl-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncccc4-c4ncc(C)[nH]4)CC3)C2)C1
InChIInChI=1S/C23H32N6O2/c1-3-31-22(30)29-15-23(16-29)7-6-18(13-23)27-9-11-28(12-10-27)21-19(5-4-8-24-21)20-25-14-17(2)26-20/h4-5,8,14,18H,3,6-7,9-13,15-16H2,1-2H3,(H,25,26)/t18-/m1/s1
InChIKeyAHQDHORQWYAVLO-GOSISDBHSA-N
XLogP2.91
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-[4-[3-(5-methyl-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of ethyl (6R)-6-[4-[3-(5-methyl-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 155683305) is ethyl (6R)-6-[4-[3-(5-methyl-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for ethyl (6R)-6-[4-[3-(5-methyl-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for ethyl (6R)-6-[4-[3-(5-methyl-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncccc4-c4ncc(C)[nH]4)CC3)C2)C1.
What is the InChIKey of ethyl (6R)-6-[4-[3-(5-methyl-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is AHQDHORQWYAVLO-GOSISDBHSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-3-31-22(30)29-15-23(16-29)7-6-18(13-23)27-9-11-28(12-10-27)21-19(5-4-8-24-21)20-25-14-17(2)26-20/h4-5,8,14,18H,3,6-7,9-13,15-16H2,1-2H3,(H,25,26)/t18-/m1/s1.
What are the key properties of ethyl (6R)-6-[4-[3-(5-methyl-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
ethyl (6R)-6-[4-[3-(5-methyl-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 424.55 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-[4-[3-(5-methyl-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 155683305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).