20-[3-[3-(3-aminopropylamino)propylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

C28H34N4O6 — CID 11179974

IUPAC20-[3-[3-(3-aminopropylamino)propylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
SMILESCOc1cc2c3c(n(CCCNCCCNCCCN)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
InChIInChI=1S/C28H34N4O6/c1-35-21-12-17-20(15-22(21)36-2)28(34)32(11-5-10-31-9-4-8-30-7-3-6-29)26-18-13-23-24(38-16-37-23)14-19(18)27(33)25(17)26/h12-15,30-31H,3-11,16,29H2,1-2H3
InChIKeyQXJYSBKQTZLMCT-UHFFFAOYSA-N
MW522.60 g/mol
LogP2.27
Rot. Bonds13

About 20-[3-[3-(3-aminopropylamino)propylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

20-[3-[3-(3-aminopropylamino)propylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (PubChem CID 11179974) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is 20-[3-[3-(3-aminopropylamino)propylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.

Molecular Properties

Compound Name20-[3-[3-(3-aminopropylamino)propylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
PubChem CID11179974
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC Name20-[3-[3-(3-aminopropylamino)propylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
SMILESCOc1cc2c3c(n(CCCNCCCNCCCN)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
InChIInChI=1S/C28H34N4O6/c1-35-21-12-17-20(15-22(21)36-2)28(34)32(11-5-10-31-9-4-8-30-7-3-6-29)26-18-13-23-24(38-16-37-23)14-19(18)27(33)25(17)26/h12-15,30-31H,3-11,16,29H2,1-2H3
InChIKeyQXJYSBKQTZLMCT-UHFFFAOYSA-N
XLogP2.27
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 20-[3-[3-(3-aminopropylamino)propylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[3-[3-(3-aminopropylamino)propylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The IUPAC name of 20-[3-[3-(3-aminopropylamino)propylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (CID 11179974) is 20-[3-[3-(3-aminopropylamino)propylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.
What is the SMILES notation for 20-[3-[3-(3-aminopropylamino)propylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The canonical SMILES for 20-[3-[3-(3-aminopropylamino)propylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is COc1cc2c3c(n(CCCNCCCNCCCN)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2.
What is the InChIKey of 20-[3-[3-(3-aminopropylamino)propylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The InChIKey is QXJYSBKQTZLMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-35-21-12-17-20(15-22(21)36-2)28(34)32(11-5-10-31-9-4-8-30-7-3-6-29)26-18-13-23-24(38-16-37-23)14-19(18)27(33)25(17)26/h12-15,30-31H,3-11,16,29H2,1-2H3.
What are the key properties of 20-[3-[3-(3-aminopropylamino)propylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
20-[3-[3-(3-aminopropylamino)propylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione has a molecular weight of 522.60 g/mol, XLogP of 2.27, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[3-[3-(3-aminopropylamino)propylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is sourced from PubChem (CID 11179974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).