ethyl 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate

C19H26N4O3 — CID 90012693

IUPACethyl 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1
InChIInChI=1S/C19H26N4O3/c1-2-26-18(25)22-7-4-19(5-8-22)9-16(19)11-21-17(24)23-12-14-3-6-20-10-15(14)13-23/h3,6,10,16H,2,4-5,7-9,11-13H2,1H3,(H,21,24)
InChIKeyZENDXEPJMGDZOR-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.37
Rot. Bonds3

About ethyl 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate

ethyl 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 90012693) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID90012693
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nameethyl 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1
InChIInChI=1S/C19H26N4O3/c1-2-26-18(25)22-7-4-19(5-8-22)9-16(19)11-21-17(24)23-12-14-3-6-20-10-15(14)13-23/h3,6,10,16H,2,4-5,7-9,11-13H2,1H3,(H,21,24)
InChIKeyZENDXEPJMGDZOR-UHFFFAOYSA-N
XLogP2.37
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of ethyl 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 90012693) is ethyl 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for ethyl 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for ethyl 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate is CCOC(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1.
What is the InChIKey of ethyl 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is ZENDXEPJMGDZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-2-26-18(25)22-7-4-19(5-8-22)9-16(19)11-21-17(24)23-12-14-3-6-20-10-15(14)13-23/h3,6,10,16H,2,4-5,7-9,11-13H2,1H3,(H,21,24).
What are the key properties of ethyl 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate?
ethyl 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 90012693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).