(3-methyloxetan-3-yl) 2-[[(1,1,3,3-tetradeuteriopyrrolo[3,4-c]pyridine-2-carbonyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate

C21H28N4O4 — CID 118621276

IUPAC(3-methyloxetan-3-yl) 2-[[(1,1,3,3-tetradeuteriopyrrolo[3,4-c]pyridine-2-carbonyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILES[2H]C1([2H])c2ccncc2C([2H])([2H])N1C(=O)NCC1CC12CCN(C(=O)OC1(C)COC1)CC2
InChIInChI=1S/C21H28N4O4/c1-20(13-28-14-20)29-19(27)24-6-3-21(4-7-24)8-17(21)10-23-18(26)25-11-15-2-5-22-9-16(15)12-25/h2,5,9,17H,3-4,6-8,10-14H2,1H3,(H,23,26)/i11D2,12D2
InChIKeyQFORHKAMQGBXQZ-AREBVXNXSA-N
MW404.50 g/mol
LogP2.13
Rot. Bonds3

About (3-methyloxetan-3-yl) 2-[[(1,1,3,3-tetradeuteriopyrrolo[3,4-c]pyridine-2-carbonyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate

(3-methyloxetan-3-yl) 2-[[(1,1,3,3-tetradeuteriopyrrolo[3,4-c]pyridine-2-carbonyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 118621276) has the molecular formula C21H28N4O4 and a molecular weight of 404.50 g/mol. Its IUPAC name is (3-methyloxetan-3-yl) 2-[[(1,1,3,3-tetradeuteriopyrrolo[3,4-c]pyridine-2-carbonyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl) 2-[[(1,1,3,3-tetradeuteriopyrrolo[3,4-c]pyridine-2-carbonyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID118621276
Molecular FormulaC21H28N4O4
Molecular Weight404.50 g/mol
Exact Mass404.24
IUPAC Name(3-methyloxetan-3-yl) 2-[[(1,1,3,3-tetradeuteriopyrrolo[3,4-c]pyridine-2-carbonyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILES[2H]C1([2H])c2ccncc2C([2H])([2H])N1C(=O)NCC1CC12CCN(C(=O)OC1(C)COC1)CC2
InChIInChI=1S/C21H28N4O4/c1-20(13-28-14-20)29-19(27)24-6-3-21(4-7-24)8-17(21)10-23-18(26)25-11-15-2-5-22-9-16(15)12-25/h2,5,9,17H,3-4,6-8,10-14H2,1H3,(H,23,26)/i11D2,12D2
InChIKeyQFORHKAMQGBXQZ-AREBVXNXSA-N
XLogP2.13
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-methyloxetan-3-yl) 2-[[(1,1,3,3-tetradeuteriopyrrolo[3,4-c]pyridine-2-carbonyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl) 2-[[(1,1,3,3-tetradeuteriopyrrolo[3,4-c]pyridine-2-carbonyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of (3-methyloxetan-3-yl) 2-[[(1,1,3,3-tetradeuteriopyrrolo[3,4-c]pyridine-2-carbonyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 118621276) is (3-methyloxetan-3-yl) 2-[[(1,1,3,3-tetradeuteriopyrrolo[3,4-c]pyridine-2-carbonyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for (3-methyloxetan-3-yl) 2-[[(1,1,3,3-tetradeuteriopyrrolo[3,4-c]pyridine-2-carbonyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for (3-methyloxetan-3-yl) 2-[[(1,1,3,3-tetradeuteriopyrrolo[3,4-c]pyridine-2-carbonyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate is [2H]C1([2H])c2ccncc2C([2H])([2H])N1C(=O)NCC1CC12CCN(C(=O)OC1(C)COC1)CC2.
What is the InChIKey of (3-methyloxetan-3-yl) 2-[[(1,1,3,3-tetradeuteriopyrrolo[3,4-c]pyridine-2-carbonyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is QFORHKAMQGBXQZ-AREBVXNXSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-20(13-28-14-20)29-19(27)24-6-3-21(4-7-24)8-17(21)10-23-18(26)25-11-15-2-5-22-9-16(15)12-25/h2,5,9,17H,3-4,6-8,10-14H2,1H3,(H,23,26)/i11D2,12D2.
What are the key properties of (3-methyloxetan-3-yl) 2-[[(1,1,3,3-tetradeuteriopyrrolo[3,4-c]pyridine-2-carbonyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
(3-methyloxetan-3-yl) 2-[[(1,1,3,3-tetradeuteriopyrrolo[3,4-c]pyridine-2-carbonyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 404.50 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl) 2-[[(1,1,3,3-tetradeuteriopyrrolo[3,4-c]pyridine-2-carbonyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 118621276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).