3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-ol

C21H25NO — CID 70633261

IUPAC3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-ol
SMILESOC1CC2=C3C(=C4C=CCCC41)CN1CC=CC=C1C3CCC2
InChIInChI=1S/C21H25NO/c23-20-12-14-6-5-9-17-19-10-3-4-11-22(19)13-18(21(14)17)15-7-1-2-8-16(15)20/h1,3-4,7,10,16-17,20,23H,2,5-6,8-9,11-13H2
InChIKeyNKAVAMVMJBSPOH-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.88
Rot. Bonds

About 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-ol

3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-ol (PubChem CID 70633261) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-ol.

Molecular Properties

Compound Name3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-ol
PubChem CID70633261
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-ol
SMILESOC1CC2=C3C(=C4C=CCCC41)CN1CC=CC=C1C3CCC2
InChIInChI=1S/C21H25NO/c23-20-12-14-6-5-9-17-19-10-3-4-11-22(19)13-18(21(14)17)15-7-1-2-8-16(15)20/h1,3-4,7,10,16-17,20,23H,2,5-6,8-9,11-13H2
InChIKeyNKAVAMVMJBSPOH-UHFFFAOYSA-N
XLogP3.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-ol?
The IUPAC name of 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-ol (CID 70633261) is 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-ol.
What is the SMILES notation for 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-ol?
The canonical SMILES for 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-ol is OC1CC2=C3C(=C4C=CCCC41)CN1CC=CC=C1C3CCC2.
What is the InChIKey of 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-ol?
The InChIKey is NKAVAMVMJBSPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c23-20-12-14-6-5-9-17-19-10-3-4-11-22(19)13-18(21(14)17)15-7-1-2-8-16(15)20/h1,3-4,7,10,16-17,20,23H,2,5-6,8-9,11-13H2.
What are the key properties of 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-ol?
3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-ol has a molecular weight of 307.44 g/mol, XLogP of 3.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-ol is sourced from PubChem (CID 70633261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).