(2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

C23H25N5O2 — CID 24858198

IUPAC(2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H25N5O2/c1-3-19-8-9-20(15-25)28(19)21(29)16-26-23(2)10-12-27(13-11-23)22(30)18-6-4-17(14-24)5-7-18/h1,4-7,19-20,26H,8-13,16H2,2H3/t19-,20-/m0/s1
InChIKeyPEAHDBDUWWSDHW-PMACEKPBSA-N
MW403.49 g/mol
LogP1.66
Rot. Bonds4

About (2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

(2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (PubChem CID 24858198) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
PubChem CID24858198
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H25N5O2/c1-3-19-8-9-20(15-25)28(19)21(29)16-26-23(2)10-12-27(13-11-23)22(30)18-6-4-17(14-24)5-7-18/h1,4-7,19-20,26H,8-13,16H2,2H3/t19-,20-/m0/s1
InChIKeyPEAHDBDUWWSDHW-PMACEKPBSA-N
XLogP1.66
TPSA100.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (CID 24858198) is (2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(C(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of (2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The InChIKey is PEAHDBDUWWSDHW-PMACEKPBSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-3-19-8-9-20(15-25)28(19)21(29)16-26-23(2)10-12-27(13-11-23)22(30)18-6-4-17(14-24)5-7-18/h1,4-7,19-20,26H,8-13,16H2,2H3/t19-,20-/m0/s1.
What are the key properties of (2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
(2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile has a molecular weight of 403.49 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 24858198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).