3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one

C21H29N3O3 — CID 11588794

IUPAC3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
SMILESCc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CNCCCNCCCN
InChIInChI=1S/C21H29N3O3/c1-13-10-19(25)27-20-14(2)21-17(11-16(13)20)18(15(3)26-21)12-24-9-5-8-23-7-4-6-22/h10-11,23-24H,4-9,12,22H2,1-3H3
InChIKeyINRBNCCUOLONEF-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.88
Rot. Bonds9

About 3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one

3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one (PubChem CID 11588794) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
PubChem CID11588794
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
SMILESCc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CNCCCNCCCN
InChIInChI=1S/C21H29N3O3/c1-13-10-19(25)27-20-14(2)21-17(11-16(13)20)18(15(3)26-21)12-24-9-5-8-23-7-4-6-22/h10-11,23-24H,4-9,12,22H2,1-3H3
InChIKeyINRBNCCUOLONEF-UHFFFAOYSA-N
XLogP2.88
TPSA93.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
The IUPAC name of 3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one (CID 11588794) is 3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
The canonical SMILES for 3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one is Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CNCCCNCCCN.
What is the InChIKey of 3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
The InChIKey is INRBNCCUOLONEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-13-10-19(25)27-20-14(2)21-17(11-16(13)20)18(15(3)26-21)12-24-9-5-8-23-7-4-6-22/h10-11,23-24H,4-9,12,22H2,1-3H3.
What are the key properties of 3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one has a molecular weight of 371.48 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 11588794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).