(1S,9S,16S)-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2,4,6,10,12,14-hexaene

C19H19N — CID 122197497

IUPAC(1S,9S,16S)-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2,4,6,10,12,14-hexaene
SMILESc1ccc2c(c1)C[C@H]1c3ccccc3[C@H]2[C@@H]2CCCN12
InChIInChI=1S/C19H19N/c1-2-7-14-13(6-1)12-18-15-8-3-4-9-16(15)19(14)17-10-5-11-20(17)18/h1-4,6-9,17-19H,5,10-12H2/t17-,18-,19-/m0/s1
InChIKeyXVAGHKGTXZFPHT-FHWLQOOXSA-N
MW261.37 g/mol
LogP3.89
Rot. Bonds

About (1S,9S,16S)-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2,4,6,10,12,14-hexaene

(1S,9S,16S)-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2,4,6,10,12,14-hexaene (PubChem CID 122197497) has the molecular formula C19H19N and a molecular weight of 261.37 g/mol. Its IUPAC name is (1S,9S,16S)-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2,4,6,10,12,14-hexaene.

Molecular Properties

Compound Name(1S,9S,16S)-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2,4,6,10,12,14-hexaene
PubChem CID122197497
Molecular FormulaC19H19N
Molecular Weight261.37 g/mol
Exact Mass261.15
IUPAC Name(1S,9S,16S)-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2,4,6,10,12,14-hexaene
SMILESc1ccc2c(c1)C[C@H]1c3ccccc3[C@H]2[C@@H]2CCCN12
InChIInChI=1S/C19H19N/c1-2-7-14-13(6-1)12-18-15-8-3-4-9-16(15)19(14)17-10-5-11-20(17)18/h1-4,6-9,17-19H,5,10-12H2/t17-,18-,19-/m0/s1
InChIKeyXVAGHKGTXZFPHT-FHWLQOOXSA-N
XLogP3.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,16S)-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2,4,6,10,12,14-hexaene?
The IUPAC name of (1S,9S,16S)-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2,4,6,10,12,14-hexaene (CID 122197497) is (1S,9S,16S)-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2,4,6,10,12,14-hexaene.
What is the SMILES notation for (1S,9S,16S)-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2,4,6,10,12,14-hexaene?
The canonical SMILES for (1S,9S,16S)-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2,4,6,10,12,14-hexaene is c1ccc2c(c1)C[C@H]1c3ccccc3[C@H]2[C@@H]2CCCN12.
What is the InChIKey of (1S,9S,16S)-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2,4,6,10,12,14-hexaene?
The InChIKey is XVAGHKGTXZFPHT-FHWLQOOXSA-N. The full InChI is InChI=1S/C19H19N/c1-2-7-14-13(6-1)12-18-15-8-3-4-9-16(15)19(14)17-10-5-11-20(17)18/h1-4,6-9,17-19H,5,10-12H2/t17-,18-,19-/m0/s1.
What are the key properties of (1S,9S,16S)-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2,4,6,10,12,14-hexaene?
(1S,9S,16S)-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2,4,6,10,12,14-hexaene has a molecular weight of 261.37 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,16S)-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2,4,6,10,12,14-hexaene is sourced from PubChem (CID 122197497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).