3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one

C25H38N4O3 — CID 11711918

IUPAC3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
SMILESCc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CNCCCNCCCCNCCCN
InChIInChI=1S/C25H38N4O3/c1-17-14-23(30)32-24-18(2)25-21(15-20(17)24)22(19(3)31-25)16-29-13-7-12-28-10-5-4-9-27-11-6-8-26/h14-15,27-29H,4-13,16,26H2,1-3H3
InChIKeyNEEBPWUUDHXREK-UHFFFAOYSA-N
MW442.60 g/mol
LogP3.25
Rot. Bonds14

About 3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one

3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one (PubChem CID 11711918) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
PubChem CID11711918
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
SMILESCc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CNCCCNCCCCNCCCN
InChIInChI=1S/C25H38N4O3/c1-17-14-23(30)32-24-18(2)25-21(15-20(17)24)22(19(3)31-25)16-29-13-7-12-28-10-5-4-9-27-11-6-8-26/h14-15,27-29H,4-13,16,26H2,1-3H3
InChIKeyNEEBPWUUDHXREK-UHFFFAOYSA-N
XLogP3.25
TPSA105.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 11588794
3-(5-aminopentyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 89134120
3-[2-(2-aminoethoxy)ethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 15461706
3-(aminomethyl)-9-ethyl-2,5-dimethylfuro[3,2-g]chromen-7-one
CID 59103381
3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 59925675
N'-[(2,3,5,6-tetramethylphenyl)methyl]propane-1,3-diamine
CID 115197180
ethane-1,2-diamine;2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 174817988
3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 59939080
2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate
CID 23443465
3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one
CID 22915343
2-(hydroxymethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 18612305
2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride
CID 18671965

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
The IUPAC name of 3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one (CID 11711918) is 3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
The canonical SMILES for 3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one is Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CNCCCNCCCCNCCCN.
What is the InChIKey of 3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
The InChIKey is NEEBPWUUDHXREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-17-14-23(30)32-24-18(2)25-21(15-20(17)24)22(19(3)31-25)16-29-13-7-12-28-10-5-4-9-27-11-6-8-26/h14-15,27-29H,4-13,16,26H2,1-3H3.
What are the key properties of 3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one has a molecular weight of 442.60 g/mol, XLogP of 3.25, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 11711918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).