3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one

C21H26N2O4 — CID 119635712

IUPAC3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
SMILESCOc1ccc2c(C)c(CCC(=O)N3CCC4CCC(C3)N4)c(=O)oc2c1
InChIInChI=1S/C21H26N2O4/c1-13-17-6-5-16(26-2)11-19(17)27-21(25)18(13)7-8-20(24)23-10-9-14-3-4-15(12-23)22-14/h5-6,11,14-15,22H,3-4,7-10,12H2,1-2H3
InChIKeyMBNVITWJCDHJHE-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.40
Rot. Bonds4

About 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one

3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one (PubChem CID 119635712) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
PubChem CID119635712
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
SMILESCOc1ccc2c(C)c(CCC(=O)N3CCC4CCC(C3)N4)c(=O)oc2c1
InChIInChI=1S/C21H26N2O4/c1-13-17-6-5-16(26-2)11-19(17)27-21(25)18(13)7-8-20(24)23-10-9-14-3-4-15(12-23)22-14/h5-6,11,14-15,22H,3-4,7-10,12H2,1-2H3
InChIKeyMBNVITWJCDHJHE-UHFFFAOYSA-N
XLogP2.40
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one with MolForge

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Related Compounds

7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
7-methoxy-4-methyl-3-[3-(2-methylmorpholin-4-yl)-3-oxopropyl]chromen-2-one
CID 51296291
ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate
CID 46689733
3-[3-(4-cyclopentylpiperazin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 134020798
3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride
CID 119593452
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 119455918
3-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 46461280
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 4902462
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 40653207
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]pyrrolidine-2-carboxamide
CID 39889964
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119445603
7-methoxy-4-methyl-3-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]chromen-2-one
CID 38028067

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
The IUPAC name of 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one (CID 119635712) is 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one.
What is the SMILES notation for 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
The canonical SMILES for 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one is COc1ccc2c(C)c(CCC(=O)N3CCC4CCC(C3)N4)c(=O)oc2c1.
What is the InChIKey of 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
The InChIKey is MBNVITWJCDHJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13-17-6-5-16(26-2)11-19(17)27-21(25)18(13)7-8-20(24)23-10-9-14-3-4-15(12-23)22-14/h5-6,11,14-15,22H,3-4,7-10,12H2,1-2H3.
What are the key properties of 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one has a molecular weight of 370.45 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one is sourced from PubChem (CID 119635712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).