4-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-20-yl)-N,N-dimethylbutan-1-amine

C26H28N2O4 — CID 44572781

IUPAC4-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-20-yl)-N,N-dimethylbutan-1-amine
SMILESCOc1cc2c(CCCCN(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C26H28N2O4/c1-28(2)8-6-5-7-16-9-18-20-12-25-26(32-15-31-25)13-22(20)27-14-21(18)19-11-24(30-4)23(29-3)10-17(16)19/h9-14H,5-8,15H2,1-4H3
InChIKeyHIKXOMFXYJPXSI-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.17
Rot. Bonds7

About 4-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-20-yl)-N,N-dimethylbutan-1-amine

4-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-20-yl)-N,N-dimethylbutan-1-amine (PubChem CID 44572781) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-20-yl)-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-20-yl)-N,N-dimethylbutan-1-amine
PubChem CID44572781
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name4-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-20-yl)-N,N-dimethylbutan-1-amine
SMILESCOc1cc2c(CCCCN(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C26H28N2O4/c1-28(2)8-6-5-7-16-9-18-20-12-25-26(32-15-31-25)13-22(20)27-14-21(18)19-11-24(30-4)23(29-3)10-17(16)19/h9-14H,5-8,15H2,1-4H3
InChIKeyHIKXOMFXYJPXSI-UHFFFAOYSA-N
XLogP5.17
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-20-yl)-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-20-yl)-N,N-dimethylbutan-1-amine (CID 44572781) is 4-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-20-yl)-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-20-yl)-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-20-yl)-N,N-dimethylbutan-1-amine is COc1cc2c(CCCCN(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of 4-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-20-yl)-N,N-dimethylbutan-1-amine?
The InChIKey is HIKXOMFXYJPXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-28(2)8-6-5-7-16-9-18-20-12-25-26(32-15-31-25)13-22(20)27-14-21(18)19-11-24(30-4)23(29-3)10-17(16)19/h9-14H,5-8,15H2,1-4H3.
What are the key properties of 4-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-20-yl)-N,N-dimethylbutan-1-amine?
4-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-20-yl)-N,N-dimethylbutan-1-amine has a molecular weight of 432.52 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-20-yl)-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 44572781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).