4-(10-amino-2-oxa-4-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-yl)-2-methoxyphenol

C26H22N2O3 — CID 54581055

IUPAC4-(10-amino-2-oxa-4-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-yl)-2-methoxyphenol
SMILESCOc1cc(C2c3c(nc4c(c3N)CCC4)Oc3ccc4ccccc4c32)ccc1O
InChIInChI=1S/C26H22N2O3/c1-30-21-13-15(9-11-19(21)29)22-23-16-6-3-2-5-14(16)10-12-20(23)31-26-24(22)25(27)17-7-4-8-18(17)28-26/h2-3,5-6,9-13,22,29H,4,7-8H2,1H3,(H2,27,28)
InChIKeyJPZOSHNEWNUMJQ-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.31
Rot. Bonds2

About 4-(10-amino-2-oxa-4-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-yl)-2-methoxyphenol

4-(10-amino-2-oxa-4-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-yl)-2-methoxyphenol (PubChem CID 54581055) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-(10-amino-2-oxa-4-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-yl)-2-methoxyphenol.

Molecular Properties

Compound Name4-(10-amino-2-oxa-4-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-yl)-2-methoxyphenol
PubChem CID54581055
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name4-(10-amino-2-oxa-4-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-yl)-2-methoxyphenol
SMILESCOc1cc(C2c3c(nc4c(c3N)CCC4)Oc3ccc4ccccc4c32)ccc1O
InChIInChI=1S/C26H22N2O3/c1-30-21-13-15(9-11-19(21)29)22-23-16-6-3-2-5-14(16)10-12-20(23)31-26-24(22)25(27)17-7-4-8-18(17)28-26/h2-3,5-6,9-13,22,29H,4,7-8H2,1H3,(H2,27,28)
InChIKeyJPZOSHNEWNUMJQ-UHFFFAOYSA-N
XLogP5.31
TPSA77.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(10-amino-2-oxa-4-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-yl)-2-methoxyphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(10-amino-2-oxa-4-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-yl)-2-methoxyphenol?
The IUPAC name of 4-(10-amino-2-oxa-4-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-yl)-2-methoxyphenol (CID 54581055) is 4-(10-amino-2-oxa-4-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-yl)-2-methoxyphenol.
What is the SMILES notation for 4-(10-amino-2-oxa-4-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-yl)-2-methoxyphenol?
The canonical SMILES for 4-(10-amino-2-oxa-4-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-yl)-2-methoxyphenol is COc1cc(C2c3c(nc4c(c3N)CCC4)Oc3ccc4ccccc4c32)ccc1O.
What is the InChIKey of 4-(10-amino-2-oxa-4-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-yl)-2-methoxyphenol?
The InChIKey is JPZOSHNEWNUMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-30-21-13-15(9-11-19(21)29)22-23-16-6-3-2-5-14(16)10-12-20(23)31-26-24(22)25(27)17-7-4-8-18(17)28-26/h2-3,5-6,9-13,22,29H,4,7-8H2,1H3,(H2,27,28).
What are the key properties of 4-(10-amino-2-oxa-4-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-yl)-2-methoxyphenol?
4-(10-amino-2-oxa-4-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-yl)-2-methoxyphenol has a molecular weight of 410.47 g/mol, XLogP of 5.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-amino-2-oxa-4-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-yl)-2-methoxyphenol is sourced from PubChem (CID 54581055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).