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

C21H25N — CID 70632886

IUPAC3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaene
SMILESC1=CCN2CC3=C4C=CCCC4CCC4=C3C(CCC4)C2=C1
InChIInChI=1S/C21H25N/c1-2-8-17-15(6-1)11-12-16-7-5-9-18-20-10-3-4-13-22(20)14-19(17)21(16)18/h2-4,8,10,15,18H,1,5-7,9,11-14H2
InChIKeyMNVLYUXRBGBAGE-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.91
Rot. Bonds

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

3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaene (PubChem CID 70632886) has the molecular formula C21H25N and a molecular weight of 291.44 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-pentaene.

Molecular Properties

Compound Name3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaene
PubChem CID70632886
Molecular FormulaC21H25N
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC Name3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaene
SMILESC1=CCN2CC3=C4C=CCCC4CCC4=C3C(CCC4)C2=C1
InChIInChI=1S/C21H25N/c1-2-8-17-15(6-1)11-12-16-7-5-9-18-20-10-3-4-13-22(20)14-19(17)21(16)18/h2-4,8,10,15,18H,1,5-7,9,11-14H2
InChIKeyMNVLYUXRBGBAGE-UHFFFAOYSA-N
XLogP4.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaene with MolForge

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Related Compounds

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CID 143486913
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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-pentaene?
The IUPAC name of 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaene (CID 70632886) is 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaene.
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-pentaene?
The canonical SMILES for 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaene is C1=CCN2CC3=C4C=CCCC4CCC4=C3C(CCC4)C2=C1.
What is the InChIKey of 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaene?
The InChIKey is MNVLYUXRBGBAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N/c1-2-8-17-15(6-1)11-12-16-7-5-9-18-20-10-3-4-13-22(20)14-19(17)21(16)18/h2-4,8,10,15,18H,1,5-7,9,11-14H2.
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-pentaene?
3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaene has a molecular weight of 291.44 g/mol, XLogP of 4.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 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-pentaene is sourced from PubChem (CID 70632886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).