5,6,7-trimethoxy-3-[(quinolin-5-ylamino)methyl]-1H-quinolin-2-one

C22H21N3O4 — CID 46952115

IUPAC5,6,7-trimethoxy-3-[(quinolin-5-ylamino)methyl]-1H-quinolin-2-one
SMILESCOc1cc2[nH]c(=O)c(CNc3cccc4ncccc34)cc2c(OC)c1OC
InChIInChI=1S/C22H21N3O4/c1-27-19-11-18-15(20(28-2)21(19)29-3)10-13(22(26)25-18)12-24-17-8-4-7-16-14(17)6-5-9-23-16/h4-11,24H,12H2,1-3H3,(H,25,26)
InChIKeyBMWAPABXSVNRGF-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.71
Rot. Bonds6

About 5,6,7-trimethoxy-3-[(quinolin-5-ylamino)methyl]-1H-quinolin-2-one

5,6,7-trimethoxy-3-[(quinolin-5-ylamino)methyl]-1H-quinolin-2-one (PubChem CID 46952115) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 5,6,7-trimethoxy-3-[(quinolin-5-ylamino)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name5,6,7-trimethoxy-3-[(quinolin-5-ylamino)methyl]-1H-quinolin-2-one
PubChem CID46952115
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name5,6,7-trimethoxy-3-[(quinolin-5-ylamino)methyl]-1H-quinolin-2-one
SMILESCOc1cc2[nH]c(=O)c(CNc3cccc4ncccc34)cc2c(OC)c1OC
InChIInChI=1S/C22H21N3O4/c1-27-19-11-18-15(20(28-2)21(19)29-3)10-13(22(26)25-18)12-24-17-8-4-7-16-14(17)6-5-9-23-16/h4-11,24H,12H2,1-3H3,(H,25,26)
InChIKeyBMWAPABXSVNRGF-UHFFFAOYSA-N
XLogP3.71
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethoxy-3-[(quinolin-5-ylamino)methyl]-1H-quinolin-2-one?
The IUPAC name of 5,6,7-trimethoxy-3-[(quinolin-5-ylamino)methyl]-1H-quinolin-2-one (CID 46952115) is 5,6,7-trimethoxy-3-[(quinolin-5-ylamino)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 5,6,7-trimethoxy-3-[(quinolin-5-ylamino)methyl]-1H-quinolin-2-one?
The canonical SMILES for 5,6,7-trimethoxy-3-[(quinolin-5-ylamino)methyl]-1H-quinolin-2-one is COc1cc2[nH]c(=O)c(CNc3cccc4ncccc34)cc2c(OC)c1OC.
What is the InChIKey of 5,6,7-trimethoxy-3-[(quinolin-5-ylamino)methyl]-1H-quinolin-2-one?
The InChIKey is BMWAPABXSVNRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-27-19-11-18-15(20(28-2)21(19)29-3)10-13(22(26)25-18)12-24-17-8-4-7-16-14(17)6-5-9-23-16/h4-11,24H,12H2,1-3H3,(H,25,26).
What are the key properties of 5,6,7-trimethoxy-3-[(quinolin-5-ylamino)methyl]-1H-quinolin-2-one?
5,6,7-trimethoxy-3-[(quinolin-5-ylamino)methyl]-1H-quinolin-2-one has a molecular weight of 391.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxy-3-[(quinolin-5-ylamino)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 46952115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).