3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one

C21H27N5O3 — CID 123976002

IUPAC3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
SMILESCOc1cc(-c2c[nH]c(=O)c(N[C@H]3CCN(C(=O)C=CCN(C)C)C3)c2)ccn1
InChIInChI=1S/C21H27N5O3/c1-25(2)9-4-5-20(27)26-10-7-17(14-26)24-18-11-16(13-23-21(18)28)15-6-8-22-19(12-15)29-3/h4-6,8,11-13,17,24H,7,9-10,14H2,1-3H3,(H,23,28)/t17-/m0/s1
InChIKeyBLWVVBIBRVSVGU-KRWDZBQOSA-N
MW397.48 g/mol
LogP1.58
Rot. Bonds7

About 3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one

3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one (PubChem CID 123976002) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
PubChem CID123976002
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
SMILESCOc1cc(-c2c[nH]c(=O)c(N[C@H]3CCN(C(=O)C=CCN(C)C)C3)c2)ccn1
InChIInChI=1S/C21H27N5O3/c1-25(2)9-4-5-20(27)26-10-7-17(14-26)24-18-11-16(13-23-21(18)28)15-6-8-22-19(12-15)29-3/h4-6,8,11-13,17,24H,7,9-10,14H2,1-3H3,(H,23,28)/t17-/m0/s1
InChIKeyBLWVVBIBRVSVGU-KRWDZBQOSA-N
XLogP1.58
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.58
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-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251445
3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118250764
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-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251158
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-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251023
3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one
CID 123960746
5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one
CID 118251484
3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(2-ethylpyrimidin-4-yl)-1H-pyridin-2-one
CID 153072221
3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 123800981
5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one
CID 118251041
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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
The IUPAC name of 3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one (CID 123976002) is 3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
The canonical SMILES for 3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one is COc1cc(-c2c[nH]c(=O)c(N[C@H]3CCN(C(=O)C=CCN(C)C)C3)c2)ccn1.
What is the InChIKey of 3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
The InChIKey is BLWVVBIBRVSVGU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-25(2)9-4-5-20(27)26-10-7-17(14-26)24-18-11-16(13-23-21(18)28)15-6-8-22-19(12-15)29-3/h4-6,8,11-13,17,24H,7,9-10,14H2,1-3H3,(H,23,28)/t17-/m0/s1.
What are the key properties of 3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one has a molecular weight of 397.48 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one is sourced from PubChem (CID 123976002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).