4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one

C25H27NO4 — CID 34941219

IUPAC4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(Cc3ccc4c(c3)OCO4)C3CCCC3)c2cc1C
InChIInChI=1S/C25H27NO4/c1-16-9-21-19(12-25(27)30-23(21)10-17(16)2)14-26(20-5-3-4-6-20)13-18-7-8-22-24(11-18)29-15-28-22/h7-12,20H,3-6,13-15H2,1-2H3
InChIKeyRQCMTJODNPKZLP-UHFFFAOYSA-N
MW405.49 g/mol
LogP5.08
Rot. Bonds5

About 4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one

4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one (PubChem CID 34941219) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one
PubChem CID34941219
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(Cc3ccc4c(c3)OCO4)C3CCCC3)c2cc1C
InChIInChI=1S/C25H27NO4/c1-16-9-21-19(12-25(27)30-23(21)10-17(16)2)14-26(20-5-3-4-6-20)13-18-7-8-22-24(11-18)29-15-28-22/h7-12,20H,3-6,13-15H2,1-2H3
InChIKeyRQCMTJODNPKZLP-UHFFFAOYSA-N
XLogP5.08
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8747302
6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one
CID 55839358
4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 109397687
cyclopentyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-dimethylazanium
CID 8875827
cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9265963
6,7-dimethyl-4-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]chromen-2-one
CID 9260416
ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate
CID 62027413
N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide
CID 38041694
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)cyclohexanamine
CID 120751745
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2,3-dimethylbenzamide
CID 30934258
N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(oxan-2-yl)furan-2-yl]methyl]cyclopropanamine
CID 131945851
6-amino-5-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 34940856

Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one (CID 34941219) is 4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CN(Cc3ccc4c(c3)OCO4)C3CCCC3)c2cc1C.
What is the InChIKey of 4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is RQCMTJODNPKZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-16-9-21-19(12-25(27)30-23(21)10-17(16)2)14-26(20-5-3-4-6-20)13-18-7-8-22-24(11-18)29-15-28-22/h7-12,20H,3-6,13-15H2,1-2H3.
What are the key properties of 4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one?
4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 405.49 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 34941219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).