methyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-carbonyl]benzoate

C24H28N4O4 — CID 46852062

IUPACmethyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-carbonyl]benzoate
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(C(=O)c2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C24H28N4O4/c1-4-19-9-10-20(15-25)28(19)21(29)16-26-24(2)11-13-27(14-12-24)22(30)17-5-7-18(8-6-17)23(31)32-3/h1,5-8,19-20,26H,9-14,16H2,2-3H3/t19-,20-/m0/s1
InChIKeyKXRWWPBGASDSIL-PMACEKPBSA-N
MW436.51 g/mol
LogP1.57
Rot. Bonds5

About methyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-carbonyl]benzoate

methyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-carbonyl]benzoate (PubChem CID 46852062) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-carbonyl]benzoate
PubChem CID46852062
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Namemethyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-carbonyl]benzoate
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(C(=O)c2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C24H28N4O4/c1-4-19-9-10-20(15-25)28(19)21(29)16-26-24(2)11-13-27(14-12-24)22(30)17-5-7-18(8-6-17)23(31)32-3/h1,5-8,19-20,26H,9-14,16H2,2-3H3/t19-,20-/m0/s1
InChIKeyKXRWWPBGASDSIL-PMACEKPBSA-N
XLogP1.57
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 24858198
2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid
CID 73227489
(2S)-5-ethynyl-1-[2-[[4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 87716049
methyl 4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzoate
CID 36801576
methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate
CID 60579417
methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate
CID 121091427
3-[4-(4,4-dimethylpiperidine-1-carbonyl)phenyl]-3-oxopropanenitrile
CID 175985768
1-[2-(methylamino)acetyl]pyrrolidine-2,5-dicarbonitrile
CID 91602269
(2S,5R)-5-ethynyl-1-[2-[[1-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 87136980
methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 155503093
methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate
CID 126446740
methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate
CID 91755368

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-carbonyl]benzoate (CID 46852062) is methyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-carbonyl]benzoate is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(C(=O)c2ccc(C(=O)OC)cc2)CC1.
What is the InChIKey of methyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-carbonyl]benzoate?
The InChIKey is KXRWWPBGASDSIL-PMACEKPBSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-4-19-9-10-20(15-25)28(19)21(29)16-26-24(2)11-13-27(14-12-24)22(30)17-5-7-18(8-6-17)23(31)32-3/h1,5-8,19-20,26H,9-14,16H2,2-3H3/t19-,20-/m0/s1.
What are the key properties of methyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-carbonyl]benzoate?
methyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-carbonyl]benzoate has a molecular weight of 436.51 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-carbonyl]benzoate is sourced from PubChem (CID 46852062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).