3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one

C23H31N5O2 — CID 118251264

IUPAC3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESCCN(c1cc(-c2ccncc2)c[nH]c1=O)[C@H]1CCCN(C(=O)/C=C/CN(C)C)C1
InChIInChI=1S/C23H31N5O2/c1-4-28(20-7-5-14-27(17-20)22(29)8-6-13-26(2)3)21-15-19(16-25-23(21)30)18-9-11-24-12-10-18/h6,8-12,15-16,20H,4-5,7,13-14,17H2,1-3H3,(H,25,30)/b8-6+/t20-/m0/s1
InChIKeySRGUZQVFEOFWCX-IEJURRBGSA-N
MW409.53 g/mol
LogP2.37
Rot. Bonds7

About 3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one

3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one (PubChem CID 118251264) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one
PubChem CID118251264
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESCCN(c1cc(-c2ccncc2)c[nH]c1=O)[C@H]1CCCN(C(=O)/C=C/CN(C)C)C1
InChIInChI=1S/C23H31N5O2/c1-4-28(20-7-5-14-27(17-20)22(29)8-6-13-26(2)3)21-15-19(16-25-23(21)30)18-9-11-24-12-10-18/h6,8-12,15-16,20H,4-5,7,13-14,17H2,1-3H3,(H,25,30)/b8-6+/t20-/m0/s1
InChIKeySRGUZQVFEOFWCX-IEJURRBGSA-N
XLogP2.37
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 123141950
3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-(2-ethyl-4-pyridinyl)-1H-pyridin-2-one
CID 158352359
3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 123612260
3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118250950
3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118250783
3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118250953
3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123765150
3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118250925
3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-ethylamino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251421
3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251101
3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118250847
3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251046

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one?
The IUPAC name of 3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one (CID 118251264) is 3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one is CCN(c1cc(-c2ccncc2)c[nH]c1=O)[C@H]1CCCN(C(=O)/C=C/CN(C)C)C1.
What is the InChIKey of 3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one?
The InChIKey is SRGUZQVFEOFWCX-IEJURRBGSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-4-28(20-7-5-14-27(17-20)22(29)8-6-13-26(2)3)21-15-19(16-25-23(21)30)18-9-11-24-12-10-18/h6,8-12,15-16,20H,4-5,7,13-14,17H2,1-3H3,(H,25,30)/b8-6+/t20-/m0/s1.
What are the key properties of 3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one?
3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one has a molecular weight of 409.53 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 118251264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).