4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol

C22H26N2O3 — CID 66960731

IUPAC4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol
SMILESOc1ccc(Nc2cc3c(cc2O)[C@@]24CCCC[C@H]2[C@@H](C3)NCC4)c(O)c1
InChIInChI=1S/C22H26N2O3/c25-14-4-5-17(20(26)11-14)24-19-10-13-9-18-15-3-1-2-6-22(15,7-8-23-18)16(13)12-21(19)27/h4-5,10-12,15,18,23-27H,1-3,6-9H2/t15-,18+,22+/m0/s1
InChIKeyXRRURLZLNJRDLY-QXATTWAWSA-N
MW366.46 g/mol
LogP3.89
Rot. Bonds2

About 4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol

4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol (PubChem CID 66960731) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol
PubChem CID66960731
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol
SMILESOc1ccc(Nc2cc3c(cc2O)[C@@]24CCCC[C@H]2[C@@H](C3)NCC4)c(O)c1
InChIInChI=1S/C22H26N2O3/c25-14-4-5-17(20(26)11-14)24-19-10-13-9-18-15-3-1-2-6-22(15,7-8-23-18)16(13)12-21(19)27/h4-5,10-12,15,18,23-27H,1-3,6-9H2/t15-,18+,22+/m0/s1
InChIKeyXRRURLZLNJRDLY-QXATTWAWSA-N
XLogP3.89
TPSA84.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol?
The IUPAC name of 4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol (CID 66960731) is 4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol.
What is the SMILES notation for 4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol?
The canonical SMILES for 4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol is Oc1ccc(Nc2cc3c(cc2O)[C@@]24CCCC[C@H]2[C@@H](C3)NCC4)c(O)c1.
What is the InChIKey of 4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol?
The InChIKey is XRRURLZLNJRDLY-QXATTWAWSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-14-4-5-17(20(26)11-14)24-19-10-13-9-18-15-3-1-2-6-22(15,7-8-23-18)16(13)12-21(19)27/h4-5,10-12,15,18,23-27H,1-3,6-9H2/t15-,18+,22+/m0/s1.
What are the key properties of 4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol?
4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol has a molecular weight of 366.46 g/mol, XLogP of 3.89, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol is sourced from PubChem (CID 66960731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).