4-(22-amino-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-yl)-2-methoxyphenol

C27H24N2O3 — CID 54583031

IUPAC4-(22-amino-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-yl)-2-methoxyphenol
SMILESCOc1cc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)ccc1O
InChIInChI=1S/C27H24N2O3/c1-31-22-14-16(10-12-20(22)30)23-24-17-7-3-2-6-15(17)11-13-21(24)32-27-25(23)26(28)18-8-4-5-9-19(18)29-27/h2-3,6-7,10-14,23,30H,4-5,8-9H2,1H3,(H2,28,29)
InChIKeyWUDMZCGNMXLYBE-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.70
Rot. Bonds2

About 4-(22-amino-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-yl)-2-methoxyphenol

4-(22-amino-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-yl)-2-methoxyphenol (PubChem CID 54583031) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-(22-amino-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-yl)-2-methoxyphenol.

Molecular Properties

Compound Name4-(22-amino-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-yl)-2-methoxyphenol
PubChem CID54583031
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name4-(22-amino-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-yl)-2-methoxyphenol
SMILESCOc1cc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)ccc1O
InChIInChI=1S/C27H24N2O3/c1-31-22-14-16(10-12-20(22)30)23-24-17-7-3-2-6-15(17)11-13-21(24)32-27-25(23)26(28)18-8-4-5-9-19(18)29-27/h2-3,6-7,10-14,23,30H,4-5,8-9H2,1H3,(H2,28,29)
InChIKeyWUDMZCGNMXLYBE-UHFFFAOYSA-N
XLogP5.70
TPSA77.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(22-amino-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-yl)-2-methoxyphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(22-amino-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-yl)-2-methoxyphenol?
The IUPAC name of 4-(22-amino-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-yl)-2-methoxyphenol (CID 54583031) is 4-(22-amino-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-yl)-2-methoxyphenol.
What is the SMILES notation for 4-(22-amino-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-yl)-2-methoxyphenol?
The canonical SMILES for 4-(22-amino-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-yl)-2-methoxyphenol is COc1cc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)ccc1O.
What is the InChIKey of 4-(22-amino-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-yl)-2-methoxyphenol?
The InChIKey is WUDMZCGNMXLYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-31-22-14-16(10-12-20(22)30)23-24-17-7-3-2-6-15(17)11-13-21(24)32-27-25(23)26(28)18-8-4-5-9-19(18)29-27/h2-3,6-7,10-14,23,30H,4-5,8-9H2,1H3,(H2,28,29).
What are the key properties of 4-(22-amino-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-yl)-2-methoxyphenol?
4-(22-amino-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-yl)-2-methoxyphenol has a molecular weight of 424.50 g/mol, XLogP of 5.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(22-amino-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-yl)-2-methoxyphenol is sourced from PubChem (CID 54583031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).