3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one

C23H31N5O3 — CID 123765150

IUPAC3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
SMILESCCN(c1cc(-c2ccnc(OC)c2)c[nH]c1=O)C1CCCN(C(=O)C=CCNC)C1
InChIInChI=1S/C23H31N5O3/c1-4-28(19-7-6-12-27(16-19)22(29)8-5-10-24-2)20-13-18(15-26-23(20)30)17-9-11-25-21(14-17)31-3/h5,8-9,11,13-15,19,24H,4,6-7,10,12,16H2,1-3H3,(H,26,30)
InChIKeySAKIVMHOSKKLQL-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.04
Rot. Bonds8

About 3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one

3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one (PubChem CID 123765150) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
PubChem CID123765150
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
SMILESCCN(c1cc(-c2ccnc(OC)c2)c[nH]c1=O)C1CCCN(C(=O)C=CCNC)C1
InChIInChI=1S/C23H31N5O3/c1-4-28(19-7-6-12-27(16-19)22(29)8-5-10-24-2)20-13-18(15-26-23(20)30)17-9-11-25-21(14-17)31-3/h5,8-9,11,13-15,19,24H,4,6-7,10,12,16H2,1-3H3,(H,26,30)
InChIKeySAKIVMHOSKKLQL-UHFFFAOYSA-N
XLogP2.04
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopropylmethyl-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251350
3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251096
3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123529227
3-[cyclopropylmethyl-[(3R)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251095
3-[cyclopropylmethyl-[1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123798381
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-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118250953
3-[cyclopropylmethyl-[1-[4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123247401
3-[cyclopropylmethyl-[(3R)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251173
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-[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-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-(2-ethyl-4-pyridinyl)-1H-pyridin-2-one
CID 158352359

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
The IUPAC name of 3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one (CID 123765150) is 3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
The canonical SMILES for 3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one is CCN(c1cc(-c2ccnc(OC)c2)c[nH]c1=O)C1CCCN(C(=O)C=CCNC)C1.
What is the InChIKey of 3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
The InChIKey is SAKIVMHOSKKLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-4-28(19-7-6-12-27(16-19)22(29)8-5-10-24-2)20-13-18(15-26-23(20)30)17-9-11-25-21(14-17)31-3/h5,8-9,11,13-15,19,24H,4,6-7,10,12,16H2,1-3H3,(H,26,30).
What are the key properties of 3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one has a molecular weight of 425.53 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one is sourced from PubChem (CID 123765150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).