3-methanimidoyl-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-4-[(3-methylideneoxan-4-yl)amino]-1H-quinolin-2-one

C24H26N4O3 — CID 137257357

IUPAC3-methanimidoyl-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-4-[(3-methylideneoxan-4-yl)amino]-1H-quinolin-2-one
SMILES[H]/N=C/c1c(NC2CCOCC2=C)c2ccc(-c3c(C)cnc(OC)c3C)cc2[nH]c1=O
InChIInChI=1S/C24H26N4O3/c1-13-11-26-24(30-4)15(3)21(13)16-5-6-17-20(9-16)28-23(29)18(10-25)22(17)27-19-7-8-31-12-14(19)2/h5-6,9-11,19,25H,2,7-8,12H2,1,3-4H3,(H2,27,28,29)/b25-10+
InChIKeyLQLBDTUOKWWUFB-KIBLKLHPSA-N
MW418.50 g/mol
LogP3.97
Rot. Bonds5

About 3-methanimidoyl-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-4-[(3-methylideneoxan-4-yl)amino]-1H-quinolin-2-one

3-methanimidoyl-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-4-[(3-methylideneoxan-4-yl)amino]-1H-quinolin-2-one (PubChem CID 137257357) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-methanimidoyl-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-4-[(3-methylideneoxan-4-yl)amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-methanimidoyl-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-4-[(3-methylideneoxan-4-yl)amino]-1H-quinolin-2-one
PubChem CID137257357
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name3-methanimidoyl-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-4-[(3-methylideneoxan-4-yl)amino]-1H-quinolin-2-one
SMILES[H]/N=C/c1c(NC2CCOCC2=C)c2ccc(-c3c(C)cnc(OC)c3C)cc2[nH]c1=O
InChIInChI=1S/C24H26N4O3/c1-13-11-26-24(30-4)15(3)21(13)16-5-6-17-20(9-16)28-23(29)18(10-25)22(17)27-19-7-8-31-12-14(19)2/h5-6,9-11,19,25H,2,7-8,12H2,1,3-4H3,(H2,27,28,29)/b25-10+
InChIKeyLQLBDTUOKWWUFB-KIBLKLHPSA-N
XLogP3.97
TPSA100.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-4-[(3-methylideneoxan-4-yl)amino]-1H-quinolin-2-one?
The IUPAC name of 3-methanimidoyl-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-4-[(3-methylideneoxan-4-yl)amino]-1H-quinolin-2-one (CID 137257357) is 3-methanimidoyl-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-4-[(3-methylideneoxan-4-yl)amino]-1H-quinolin-2-one.
What is the SMILES notation for 3-methanimidoyl-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-4-[(3-methylideneoxan-4-yl)amino]-1H-quinolin-2-one?
The canonical SMILES for 3-methanimidoyl-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-4-[(3-methylideneoxan-4-yl)amino]-1H-quinolin-2-one is [H]/N=C/c1c(NC2CCOCC2=C)c2ccc(-c3c(C)cnc(OC)c3C)cc2[nH]c1=O.
What is the InChIKey of 3-methanimidoyl-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-4-[(3-methylideneoxan-4-yl)amino]-1H-quinolin-2-one?
The InChIKey is LQLBDTUOKWWUFB-KIBLKLHPSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-13-11-26-24(30-4)15(3)21(13)16-5-6-17-20(9-16)28-23(29)18(10-25)22(17)27-19-7-8-31-12-14(19)2/h5-6,9-11,19,25H,2,7-8,12H2,1,3-4H3,(H2,27,28,29)/b25-10+.
What are the key properties of 3-methanimidoyl-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-4-[(3-methylideneoxan-4-yl)amino]-1H-quinolin-2-one?
3-methanimidoyl-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-4-[(3-methylideneoxan-4-yl)amino]-1H-quinolin-2-one has a molecular weight of 418.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-4-[(3-methylideneoxan-4-yl)amino]-1H-quinolin-2-one is sourced from PubChem (CID 137257357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).