3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one

C19H23N5O3 — CID 118251158

IUPAC3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
SMILESCOc1cc(-c2c[nH]c(=O)c(NC3CCN(C(=O)/C=C/CN)C3)c2)ccn1
InChIInChI=1S/C19H23N5O3/c1-27-17-10-13(4-7-21-17)14-9-16(19(26)22-11-14)23-15-5-8-24(12-15)18(25)3-2-6-20/h2-4,7,9-11,15,23H,5-6,8,12,20H2,1H3,(H,22,26)/b3-2+
InChIKeyAKYJOSRIVYFVDS-NSCUHMNNSA-N
MW369.43 g/mol
LogP0.97
Rot. Bonds6

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

3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one (PubChem CID 118251158) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
PubChem CID118251158
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
SMILESCOc1cc(-c2c[nH]c(=O)c(NC3CCN(C(=O)/C=C/CN)C3)c2)ccn1
InChIInChI=1S/C19H23N5O3/c1-27-17-10-13(4-7-21-17)14-9-16(19(26)22-11-14)23-15-5-8-24(12-15)18(25)3-2-6-20/h2-4,7,9-11,15,23H,5-6,8,12,20H2,1H3,(H,22,26)/b3-2+
InChIKeyAKYJOSRIVYFVDS-NSCUHMNNSA-N
XLogP0.97
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
The IUPAC name of 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one (CID 118251158) is 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
The canonical SMILES for 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one is COc1cc(-c2c[nH]c(=O)c(NC3CCN(C(=O)/C=C/CN)C3)c2)ccn1.
What is the InChIKey of 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
The InChIKey is AKYJOSRIVYFVDS-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-27-17-10-13(4-7-21-17)14-9-16(19(26)22-11-14)23-15-5-8-24(12-15)18(25)3-2-6-20/h2-4,7,9-11,15,23H,5-6,8,12,20H2,1H3,(H,22,26)/b3-2+.
What are the key properties of 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one has a molecular weight of 369.43 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one is sourced from PubChem (CID 118251158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).