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)phenol

C26H22N2O2 — CID 52918291

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)phenol
SMILESNc1c2c(nc3c1C(c1ccc(O)cc1)c1c(ccc4ccccc14)O3)CCCC2
InChIInChI=1S/C26H22N2O2/c27-25-19-7-3-4-8-20(19)28-26-24(25)22(16-9-12-17(29)13-10-16)23-18-6-2-1-5-15(18)11-14-21(23)30-26/h1-2,5-6,9-14,22,29H,3-4,7-8H2,(H2,27,28)
InChIKeyCSKKIWCKDPLSDW-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.69
Rot. Bonds1

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)phenol

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)phenol (PubChem CID 52918291) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 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)phenol.

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)phenol
PubChem CID52918291
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
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)phenol
SMILESNc1c2c(nc3c1C(c1ccc(O)cc1)c1c(ccc4ccccc14)O3)CCCC2
InChIInChI=1S/C26H22N2O2/c27-25-19-7-3-4-8-20(19)28-26-24(25)22(16-9-12-17(29)13-10-16)23-18-6-2-1-5-15(18)11-14-21(23)30-26/h1-2,5-6,9-14,22,29H,3-4,7-8H2,(H2,27,28)
InChIKeyCSKKIWCKDPLSDW-UHFFFAOYSA-N
XLogP5.69
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)phenol 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)phenol?
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)phenol (CID 52918291) 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)phenol.
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)phenol?
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)phenol is Nc1c2c(nc3c1C(c1ccc(O)cc1)c1c(ccc4ccccc14)O3)CCCC2.
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)phenol?
The InChIKey is CSKKIWCKDPLSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2/c27-25-19-7-3-4-8-20(19)28-26-24(25)22(16-9-12-17(29)13-10-16)23-18-6-2-1-5-15(18)11-14-21(23)30-26/h1-2,5-6,9-14,22,29H,3-4,7-8H2,(H2,27,28).
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)phenol?
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)phenol has a molecular weight of 394.47 g/mol, XLogP of 5.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 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)phenol is sourced from PubChem (CID 52918291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).