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

C25H35N5O2 — CID 158352359

IUPAC3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-(2-ethyl-4-pyridinyl)-1H-pyridin-2-one
SMILESCCc1cc(-c2c[nH]c(=O)c(N(CC)[C@H]3CCCN(C(=O)/C=C/CN(C)C)C3)c2)ccn1
InChIInChI=1S/C25H35N5O2/c1-5-21-15-19(11-12-26-21)20-16-23(25(32)27-17-20)30(6-2)22-9-7-14-29(18-22)24(31)10-8-13-28(3)4/h8,10-12,15-17,22H,5-7,9,13-14,18H2,1-4H3,(H,27,32)/b10-8+/t22-/m0/s1
InChIKeyGSLYCPUWHRJDRR-RCHCNPRSSA-N
MW437.59 g/mol
LogP2.93
Rot. Bonds8

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

3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-(2-ethyl-4-pyridinyl)-1H-pyridin-2-one (PubChem CID 158352359) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-(2-ethyl-4-pyridinyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-(2-ethyl-4-pyridinyl)-1H-pyridin-2-one
PubChem CID158352359
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-(2-ethyl-4-pyridinyl)-1H-pyridin-2-one
SMILESCCc1cc(-c2c[nH]c(=O)c(N(CC)[C@H]3CCCN(C(=O)/C=C/CN(C)C)C3)c2)ccn1
InChIInChI=1S/C25H35N5O2/c1-5-21-15-19(11-12-26-21)20-16-23(25(32)27-17-20)30(6-2)22-9-7-14-29(18-22)24(31)10-8-13-28(3)4/h8,10-12,15-17,22H,5-7,9,13-14,18H2,1-4H3,(H,27,32)/b10-8+/t22-/m0/s1
InChIKeyGSLYCPUWHRJDRR-RCHCNPRSSA-N
XLogP2.93
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.93
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-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251264
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-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 123141950
3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123765150
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-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 123612260
3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251046
3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251228
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-[(3R)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 123289487

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-(2-ethyl-4-pyridinyl)-1H-pyridin-2-one?
The IUPAC name of 3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-(2-ethyl-4-pyridinyl)-1H-pyridin-2-one (CID 158352359) is 3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-(2-ethyl-4-pyridinyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-(2-ethyl-4-pyridinyl)-1H-pyridin-2-one?
The canonical SMILES for 3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-(2-ethyl-4-pyridinyl)-1H-pyridin-2-one is CCc1cc(-c2c[nH]c(=O)c(N(CC)[C@H]3CCCN(C(=O)/C=C/CN(C)C)C3)c2)ccn1.
What is the InChIKey of 3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-(2-ethyl-4-pyridinyl)-1H-pyridin-2-one?
The InChIKey is GSLYCPUWHRJDRR-RCHCNPRSSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-5-21-15-19(11-12-26-21)20-16-23(25(32)27-17-20)30(6-2)22-9-7-14-29(18-22)24(31)10-8-13-28(3)4/h8,10-12,15-17,22H,5-7,9,13-14,18H2,1-4H3,(H,27,32)/b10-8+/t22-/m0/s1.
What are the key properties of 3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-(2-ethyl-4-pyridinyl)-1H-pyridin-2-one?
3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-(2-ethyl-4-pyridinyl)-1H-pyridin-2-one has a molecular weight of 437.59 g/mol, XLogP of 2.93, 8 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-(2-ethyl-4-pyridinyl)-1H-pyridin-2-one is sourced from PubChem (CID 158352359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).