(3aR)-5-[(2R)-2-amino-3-phenoxypropanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one

C23H26N4O3 — CID 118862684

IUPAC(3aR)-5-[(2R)-2-amino-3-phenoxypropanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
SMILESCN1N=C2CCN(C(=O)[C@H](N)COc3ccccc3)C[C@@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C23H26N4O3/c1-26-22(29)23(14-17-8-4-2-5-9-17)16-27(13-12-20(23)25-26)21(28)19(24)15-30-18-10-6-3-7-11-18/h2-11,19H,12-16,24H2,1H3/t19-,23-/m1/s1
InChIKeyMEACKVBXMBUCCT-AUSIDOKSSA-N
MW406.49 g/mol
LogP1.68
Rot. Bonds6

About (3aR)-5-[(2R)-2-amino-3-phenoxypropanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one

(3aR)-5-[(2R)-2-amino-3-phenoxypropanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one (PubChem CID 118862684) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is (3aR)-5-[(2R)-2-amino-3-phenoxypropanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name(3aR)-5-[(2R)-2-amino-3-phenoxypropanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
PubChem CID118862684
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name(3aR)-5-[(2R)-2-amino-3-phenoxypropanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
SMILESCN1N=C2CCN(C(=O)[C@H](N)COc3ccccc3)C[C@@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C23H26N4O3/c1-26-22(29)23(14-17-8-4-2-5-9-17)16-27(13-12-20(23)25-26)21(28)19(24)15-30-18-10-6-3-7-11-18/h2-11,19H,12-16,24H2,1H3/t19-,23-/m1/s1
InChIKeyMEACKVBXMBUCCT-AUSIDOKSSA-N
XLogP1.68
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR)-5-[(2R)-2-amino-3-phenoxypropanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?
The IUPAC name of (3aR)-5-[(2R)-2-amino-3-phenoxypropanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one (CID 118862684) is (3aR)-5-[(2R)-2-amino-3-phenoxypropanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one.
What is the SMILES notation for (3aR)-5-[(2R)-2-amino-3-phenoxypropanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?
The canonical SMILES for (3aR)-5-[(2R)-2-amino-3-phenoxypropanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one is CN1N=C2CCN(C(=O)[C@H](N)COc3ccccc3)C[C@@]2(Cc2ccccc2)C1=O.
What is the InChIKey of (3aR)-5-[(2R)-2-amino-3-phenoxypropanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?
The InChIKey is MEACKVBXMBUCCT-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-26-22(29)23(14-17-8-4-2-5-9-17)16-27(13-12-20(23)25-26)21(28)19(24)15-30-18-10-6-3-7-11-18/h2-11,19H,12-16,24H2,1H3/t19-,23-/m1/s1.
What are the key properties of (3aR)-5-[(2R)-2-amino-3-phenoxypropanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?
(3aR)-5-[(2R)-2-amino-3-phenoxypropanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one has a molecular weight of 406.49 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-5-[(2R)-2-amino-3-phenoxypropanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 118862684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).