12-azapentacyclo[12.8.0.01,6.07,12.016,21]docosa-3,5,7,9,14,18,20-heptaen-2-ol

C21H21NO — CID 87659540

IUPAC12-azapentacyclo[12.8.0.01,6.07,12.016,21]docosa-3,5,7,9,14,18,20-heptaen-2-ol
SMILESOC1C=CC=C2C3=CC=CCN3CC3=CC4CC=CC=C4CC321
InChIInChI=1S/C21H21NO/c23-20-10-5-8-18-19-9-3-4-11-22(19)14-17-12-15-6-1-2-7-16(15)13-21(17,18)20/h1-5,7-10,12,15,20,23H,6,11,13-14H2
InChIKeyQFAXODBOZSWNHY-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.43
Rot. Bonds

About 12-azapentacyclo[12.8.0.01,6.07,12.016,21]docosa-3,5,7,9,14,18,20-heptaen-2-ol

12-azapentacyclo[12.8.0.01,6.07,12.016,21]docosa-3,5,7,9,14,18,20-heptaen-2-ol (PubChem CID 87659540) has the molecular formula C21H21NO and a molecular weight of 303.40 g/mol. Its IUPAC name is 12-azapentacyclo[12.8.0.01,6.07,12.016,21]docosa-3,5,7,9,14,18,20-heptaen-2-ol.

Molecular Properties

Compound Name12-azapentacyclo[12.8.0.01,6.07,12.016,21]docosa-3,5,7,9,14,18,20-heptaen-2-ol
PubChem CID87659540
Molecular FormulaC21H21NO
Molecular Weight303.40 g/mol
Exact Mass303.16
IUPAC Name12-azapentacyclo[12.8.0.01,6.07,12.016,21]docosa-3,5,7,9,14,18,20-heptaen-2-ol
SMILESOC1C=CC=C2C3=CC=CCN3CC3=CC4CC=CC=C4CC321
InChIInChI=1S/C21H21NO/c23-20-10-5-8-18-19-9-3-4-11-22(19)14-17-12-15-6-1-2-7-16(15)13-21(17,18)20/h1-5,7-10,12,15,20,23H,6,11,13-14H2
InChIKeyQFAXODBOZSWNHY-UHFFFAOYSA-N
XLogP3.43
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-azapentacyclo[12.8.0.01,6.07,12.016,21]docosa-3,5,7,9,14,18,20-heptaen-2-ol?
The IUPAC name of 12-azapentacyclo[12.8.0.01,6.07,12.016,21]docosa-3,5,7,9,14,18,20-heptaen-2-ol (CID 87659540) is 12-azapentacyclo[12.8.0.01,6.07,12.016,21]docosa-3,5,7,9,14,18,20-heptaen-2-ol.
What is the SMILES notation for 12-azapentacyclo[12.8.0.01,6.07,12.016,21]docosa-3,5,7,9,14,18,20-heptaen-2-ol?
The canonical SMILES for 12-azapentacyclo[12.8.0.01,6.07,12.016,21]docosa-3,5,7,9,14,18,20-heptaen-2-ol is OC1C=CC=C2C3=CC=CCN3CC3=CC4CC=CC=C4CC321.
What is the InChIKey of 12-azapentacyclo[12.8.0.01,6.07,12.016,21]docosa-3,5,7,9,14,18,20-heptaen-2-ol?
The InChIKey is QFAXODBOZSWNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO/c23-20-10-5-8-18-19-9-3-4-11-22(19)14-17-12-15-6-1-2-7-16(15)13-21(17,18)20/h1-5,7-10,12,15,20,23H,6,11,13-14H2.
What are the key properties of 12-azapentacyclo[12.8.0.01,6.07,12.016,21]docosa-3,5,7,9,14,18,20-heptaen-2-ol?
12-azapentacyclo[12.8.0.01,6.07,12.016,21]docosa-3,5,7,9,14,18,20-heptaen-2-ol has a molecular weight of 303.40 g/mol, XLogP of 3.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-azapentacyclo[12.8.0.01,6.07,12.016,21]docosa-3,5,7,9,14,18,20-heptaen-2-ol is sourced from PubChem (CID 87659540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).