(1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene

C21H22N2 — CID 70436215

IUPAC(1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene
SMILESC=CCN1CCN2c3ccccc3Cc3cccc4c3[C@H]2[C@@H]1C4
InChIInChI=1S/C21H22N2/c1-2-10-22-11-12-23-18-9-4-3-6-15(18)13-16-7-5-8-17-14-19(22)21(23)20(16)17/h2-9,19,21H,1,10-14H2/t19-,21+/m0/s1
InChIKeyHNOOUWJEPBGWJU-PZJWPPBQSA-N
MW302.42 g/mol
LogP3.56
Rot. Bonds2

About (1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene

(1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene (PubChem CID 70436215) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene.

Molecular Properties

Compound Name(1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene
PubChem CID70436215
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name(1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene
SMILESC=CCN1CCN2c3ccccc3Cc3cccc4c3[C@H]2[C@@H]1C4
InChIInChI=1S/C21H22N2/c1-2-10-22-11-12-23-18-9-4-3-6-15(18)13-16-7-5-8-17-14-19(22)21(23)20(16)17/h2-9,19,21H,1,10-14H2/t19-,21+/m0/s1
InChIKeyHNOOUWJEPBGWJU-PZJWPPBQSA-N
XLogP3.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene?
The IUPAC name of (1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene (CID 70436215) is (1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene.
What is the SMILES notation for (1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene?
The canonical SMILES for (1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene is C=CCN1CCN2c3ccccc3Cc3cccc4c3[C@H]2[C@@H]1C4.
What is the InChIKey of (1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene?
The InChIKey is HNOOUWJEPBGWJU-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H22N2/c1-2-10-22-11-12-23-18-9-4-3-6-15(18)13-16-7-5-8-17-14-19(22)21(23)20(16)17/h2-9,19,21H,1,10-14H2/t19-,21+/m0/s1.
What are the key properties of (1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene?
(1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene has a molecular weight of 302.42 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene is sourced from PubChem (CID 70436215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).