(3aR)-3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;methyl 1-methyl-4-oxopiperidine-3-carboxylate

C22H30N4O4 — CID 90904734

IUPAC(3aR)-3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;methyl 1-methyl-4-oxopiperidine-3-carboxylate
SMILESCN1N=C2CCNC[C@@]2(Cc2ccccc2)C1=O.COC(=O)C1CN(C)CCC1=O
InChIInChI=1S/C14H17N3O.C8H13NO3/c1-17-13(18)14(9-11-5-3-2-4-6-11)10-15-8-7-12(14)16-17;1-9-4-3-7(10)6(5-9)8(11)12-2/h2-6,15H,7-10H2,1H3;6H,3-5H2,1-2H3/t14-;/m1./s1
InChIKeyXXALCDJWNVBUFE-PFEQFJNWSA-N
MW414.51 g/mol
LogP0.72
Rot. Bonds3

About (3aR)-3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;methyl 1-methyl-4-oxopiperidine-3-carboxylate

(3aR)-3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;methyl 1-methyl-4-oxopiperidine-3-carboxylate (PubChem CID 90904734) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is (3aR)-3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;methyl 1-methyl-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Name(3aR)-3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;methyl 1-methyl-4-oxopiperidine-3-carboxylate
PubChem CID90904734
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name(3aR)-3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;methyl 1-methyl-4-oxopiperidine-3-carboxylate
SMILESCN1N=C2CCNC[C@@]2(Cc2ccccc2)C1=O.COC(=O)C1CN(C)CCC1=O
InChIInChI=1S/C14H17N3O.C8H13NO3/c1-17-13(18)14(9-11-5-3-2-4-6-11)10-15-8-7-12(14)16-17;1-9-4-3-7(10)6(5-9)8(11)12-2/h2-6,15H,7-10H2,1H3;6H,3-5H2,1-2H3/t14-;/m1./s1
InChIKeyXXALCDJWNVBUFE-PFEQFJNWSA-N
XLogP0.72
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR)-3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;methyl 1-methyl-4-oxopiperidine-3-carboxylate?
The IUPAC name of (3aR)-3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;methyl 1-methyl-4-oxopiperidine-3-carboxylate (CID 90904734) is (3aR)-3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;methyl 1-methyl-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for (3aR)-3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;methyl 1-methyl-4-oxopiperidine-3-carboxylate?
The canonical SMILES for (3aR)-3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;methyl 1-methyl-4-oxopiperidine-3-carboxylate is CN1N=C2CCNC[C@@]2(Cc2ccccc2)C1=O.COC(=O)C1CN(C)CCC1=O.
What is the InChIKey of (3aR)-3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;methyl 1-methyl-4-oxopiperidine-3-carboxylate?
The InChIKey is XXALCDJWNVBUFE-PFEQFJNWSA-N. The full InChI is InChI=1S/C14H17N3O.C8H13NO3/c1-17-13(18)14(9-11-5-3-2-4-6-11)10-15-8-7-12(14)16-17;1-9-4-3-7(10)6(5-9)8(11)12-2/h2-6,15H,7-10H2,1H3;6H,3-5H2,1-2H3/t14-;/m1./s1.
What are the key properties of (3aR)-3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;methyl 1-methyl-4-oxopiperidine-3-carboxylate?
(3aR)-3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;methyl 1-methyl-4-oxopiperidine-3-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;methyl 1-methyl-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 90904734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).