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

C22H30N4O3 — CID 118621302

IUPAC(1-methylcyclobutyl) 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC1(OC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)CCC1
InChIInChI=1S/C22H30N4O3/c1-21(4-2-5-21)29-20(28)25-9-6-22(7-10-25)11-18(22)13-24-19(27)26-14-16-3-8-23-12-17(16)15-26/h3,8,12,18H,2,4-7,9-11,13-15H2,1H3,(H,24,27)
InChIKeyJXAXUBCGFYHKMH-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.29
Rot. Bonds3

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

(1-methylcyclobutyl) 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 118621302) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (1-methylcyclobutyl) 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Name(1-methylcyclobutyl) 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID118621302
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(1-methylcyclobutyl) 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC1(OC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)CCC1
InChIInChI=1S/C22H30N4O3/c1-21(4-2-5-21)29-20(28)25-9-6-22(7-10-25)11-18(22)13-24-19(27)26-14-16-3-8-23-12-17(16)15-26/h3,8,12,18H,2,4-7,9-11,13-15H2,1H3,(H,24,27)
InChIKeyJXAXUBCGFYHKMH-UHFFFAOYSA-N
XLogP3.29
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclobutyl) 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of (1-methylcyclobutyl) 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 118621302) is (1-methylcyclobutyl) 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for (1-methylcyclobutyl) 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for (1-methylcyclobutyl) 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate is CC1(OC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)CCC1.
What is the InChIKey of (1-methylcyclobutyl) 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is JXAXUBCGFYHKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-21(4-2-5-21)29-20(28)25-9-6-22(7-10-25)11-18(22)13-24-19(27)26-14-16-3-8-23-12-17(16)15-26/h3,8,12,18H,2,4-7,9-11,13-15H2,1H3,(H,24,27).
What are the key properties of (1-methylcyclobutyl) 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate?
(1-methylcyclobutyl) 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclobutyl) 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 118621302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).