3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one

C23H29N5O2 — CID 123800981

IUPAC3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESO=C(C=CCN1CCCCC1)N1CC[C@@H](Nc2cc(-c3ccncc3)c[nH]c2=O)C1
InChIInChI=1S/C23H29N5O2/c29-22(5-4-13-27-11-2-1-3-12-27)28-14-8-20(17-28)26-21-15-19(16-25-23(21)30)18-6-9-24-10-7-18/h4-7,9-10,15-16,20,26H,1-3,8,11-14,17H2,(H,25,30)/t20-/m1/s1
InChIKeyZUOFAQIWFAZXEM-HXUWFJFHSA-N
MW407.52 g/mol
LogP2.49
Rot. Bonds6

About 3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one

3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one (PubChem CID 123800981) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
PubChem CID123800981
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESO=C(C=CCN1CCCCC1)N1CC[C@@H](Nc2cc(-c3ccncc3)c[nH]c2=O)C1
InChIInChI=1S/C23H29N5O2/c29-22(5-4-13-27-11-2-1-3-12-27)28-14-8-20(17-28)26-21-15-19(16-25-23(21)30)18-6-9-24-10-7-18/h4-7,9-10,15-16,20,26H,1-3,8,11-14,17H2,(H,25,30)/t20-/m1/s1
InChIKeyZUOFAQIWFAZXEM-HXUWFJFHSA-N
XLogP2.49
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-pyridin-4-yl-3-[[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]amino]-1H-pyridin-2-one
CID 118251363
5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one
CID 118250833
3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251023
3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251369
5-pyridin-4-yl-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]piperidin-3-yl]amino]-1H-pyridin-2-one
CID 118251027
5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one
CID 154195621
3-[(1-prop-2-enoylpiperidin-4-yl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251452
5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one
CID 123694858
3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251424
3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251158
3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123976002
3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251445

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The IUPAC name of 3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one (CID 123800981) is 3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one is O=C(C=CCN1CCCCC1)N1CC[C@@H](Nc2cc(-c3ccncc3)c[nH]c2=O)C1.
What is the InChIKey of 3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The InChIKey is ZUOFAQIWFAZXEM-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29N5O2/c29-22(5-4-13-27-11-2-1-3-12-27)28-14-8-20(17-28)26-21-15-19(16-25-23(21)30)18-6-9-24-10-7-18/h4-7,9-10,15-16,20,26H,1-3,8,11-14,17H2,(H,25,30)/t20-/m1/s1.
What are the key properties of 3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one has a molecular weight of 407.52 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 123800981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).