3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one

C27H32N2O4 — CID 126466920

IUPAC3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one
SMILESCOc1ccc(Cn2c(=O)c(CN(C)CC3COCCO3)cc3cc4c(cc32)CCC4)cc1
InChIInChI=1S/C27H32N2O4/c1-28(17-25-18-32-10-11-33-25)16-23-13-22-12-20-4-3-5-21(20)14-26(22)29(27(23)30)15-19-6-8-24(31-2)9-7-19/h6-9,12-14,25H,3-5,10-11,15-18H2,1-2H3
InChIKeyWSPQZHRIABEPAN-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.39
Rot. Bonds7

About 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one

3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one (PubChem CID 126466920) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one.

Molecular Properties

Compound Name3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one
PubChem CID126466920
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one
SMILESCOc1ccc(Cn2c(=O)c(CN(C)CC3COCCO3)cc3cc4c(cc32)CCC4)cc1
InChIInChI=1S/C27H32N2O4/c1-28(17-25-18-32-10-11-33-25)16-23-13-22-12-20-4-3-5-21(20)14-26(22)29(27(23)30)15-19-6-8-24(31-2)9-7-19/h6-9,12-14,25H,3-5,10-11,15-18H2,1-2H3
InChIKeyWSPQZHRIABEPAN-UHFFFAOYSA-N
XLogP3.39
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one
CID 42434660
2-[(4-methoxyphenyl)methyl]-1,4,7,10,13-pentaoxacyclopentadecane
CID 102057404
3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one
CID 103057820
4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 113305279
N-[(2-bromo-5-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 65326023
4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 655996
1-(1,4-dioxan-2-yl)-N-[(6-ethoxyquinolin-2-yl)methyl]-N-methylmethanamine
CID 77093431
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27197380
N-[[(2R)-1,4-dioxan-2-yl]methyl]-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 95164050
2-[(4-methoxyphenoxy)methyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 102286855
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclohexan-1-one
CID 115240195
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 1437036

Frequently Asked Questions

What is the IUPAC name of 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one?
The IUPAC name of 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one (CID 126466920) is 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one.
What is the SMILES notation for 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one?
The canonical SMILES for 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one is COc1ccc(Cn2c(=O)c(CN(C)CC3COCCO3)cc3cc4c(cc32)CCC4)cc1.
What is the InChIKey of 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one?
The InChIKey is WSPQZHRIABEPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-28(17-25-18-32-10-11-33-25)16-23-13-22-12-20-4-3-5-21(20)14-26(22)29(27(23)30)15-19-6-8-24(31-2)9-7-19/h6-9,12-14,25H,3-5,10-11,15-18H2,1-2H3.
What are the key properties of 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one?
3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one has a molecular weight of 448.56 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one is sourced from PubChem (CID 126466920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).