N-(2,6-dimethylphenyl)-2-[8-[(4-methylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide

C29H29N3O4 — CID 16956586

IUPACN-(2,6-dimethylphenyl)-2-[8-[(4-methylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide
SMILESCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3c(C)cccc3C)c2=O)OCCO4)cc1
InChIInChI=1S/C29H29N3O4/c1-18-7-9-23(10-8-18)30-16-22-13-21-14-25-26(36-12-11-35-25)15-24(21)32(29(22)34)17-27(33)31-28-19(2)5-4-6-20(28)3/h4-10,13-15,30H,11-12,16-17H2,1-3H3,(H,31,33)
InChIKeyJMKFHOMJOOMNFH-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.95
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[8-[(4-methylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide

N-(2,6-dimethylphenyl)-2-[8-[(4-methylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide (PubChem CID 16956586) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[8-[(4-methylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[8-[(4-methylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide
PubChem CID16956586
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC NameN-(2,6-dimethylphenyl)-2-[8-[(4-methylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide
SMILESCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3c(C)cccc3C)c2=O)OCCO4)cc1
InChIInChI=1S/C29H29N3O4/c1-18-7-9-23(10-8-18)30-16-22-13-21-14-25-26(36-12-11-35-25)15-24(21)32(29(22)34)17-27(33)31-28-19(2)5-4-6-20(28)3/h4-10,13-15,30H,11-12,16-17H2,1-3H3,(H,31,33)
InChIKeyJMKFHOMJOOMNFH-UHFFFAOYSA-N
XLogP4.95
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[8-[(4-methylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[8-[(4-methylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide (CID 16956586) is N-(2,6-dimethylphenyl)-2-[8-[(4-methylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[8-[(4-methylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[8-[(4-methylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide is Cc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3c(C)cccc3C)c2=O)OCCO4)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[8-[(4-methylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide?
The InChIKey is JMKFHOMJOOMNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-18-7-9-23(10-8-18)30-16-22-13-21-14-25-26(36-12-11-35-25)15-24(21)32(29(22)34)17-27(33)31-28-19(2)5-4-6-20(28)3/h4-10,13-15,30H,11-12,16-17H2,1-3H3,(H,31,33).
What are the key properties of N-(2,6-dimethylphenyl)-2-[8-[(4-methylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[8-[(4-methylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide has a molecular weight of 483.57 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[8-[(4-methylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide is sourced from PubChem (CID 16956586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).