(1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene

C24H22N2 — CID 15467172

IUPAC(1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene
SMILESC1=C[C@H]2C[C@@H]1[C@H]1[C@@H]2[C@@]2(c3ccccc3)N=N[C@]1(c1ccccc1)[C@@H]1C[C@@H]12
InChIInChI=1S/C24H22N2/c1-3-7-17(8-4-1)23-19-14-20(19)24(26-25-23,18-9-5-2-6-10-18)22-16-12-11-15(13-16)21(22)23/h1-12,15-16,19-22H,13-14H2/t15-,16+,19-,20+,21+,22-,23-,24+
InChIKeyPPHAYTQKPBESML-XLBJXVKHSA-N
MW338.45 g/mol
LogP5.33
Rot. Bonds2

About (1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene

(1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene (PubChem CID 15467172) has the molecular formula C24H22N2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene.

Molecular Properties

Compound Name(1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene
PubChem CID15467172
Molecular FormulaC24H22N2
Molecular Weight338.45 g/mol
Exact Mass338.18
IUPAC Name(1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene
SMILESC1=C[C@H]2C[C@@H]1[C@H]1[C@@H]2[C@@]2(c3ccccc3)N=N[C@]1(c1ccccc1)[C@@H]1C[C@@H]12
InChIInChI=1S/C24H22N2/c1-3-7-17(8-4-1)23-19-14-20(19)24(26-25-23,18-9-5-2-6-10-18)22-16-12-11-15(13-16)21(22)23/h1-12,15-16,19-22H,13-14H2/t15-,16+,19-,20+,21+,22-,23-,24+
InChIKeyPPHAYTQKPBESML-XLBJXVKHSA-N
XLogP5.33
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene with MolForge

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Related Compounds

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CID 124909462
(1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene
CID 98554631
(2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene
CID 99952248
(2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one
CID 177416314
(1S,2R,7S,8R,9R,11S)-1,8-dipyridin-2-yl-12,13-diazahexacyclo[6.3.2.02,7.03,5.04,6.09,11]tridec-12-ene
CID 14169712
2-phenyltricyclo[3.2.1.02,4]oct-6-ene
CID 72795996
methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate
CID 10538992
(1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene
CID 10708640
(1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione
CID 134937240
4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
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CID 67143364
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CID 11095035

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene?
The IUPAC name of (1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene (CID 15467172) is (1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene.
What is the SMILES notation for (1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene?
The canonical SMILES for (1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene is C1=C[C@H]2C[C@@H]1[C@H]1[C@@H]2[C@@]2(c3ccccc3)N=N[C@]1(c1ccccc1)[C@@H]1C[C@@H]12.
What is the InChIKey of (1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene?
The InChIKey is PPHAYTQKPBESML-XLBJXVKHSA-N. The full InChI is InChI=1S/C24H22N2/c1-3-7-17(8-4-1)23-19-14-20(19)24(26-25-23,18-9-5-2-6-10-18)22-16-12-11-15(13-16)21(22)23/h1-12,15-16,19-22H,13-14H2/t15-,16+,19-,20+,21+,22-,23-,24+.
What are the key properties of (1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene?
(1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene has a molecular weight of 338.45 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene is sourced from PubChem (CID 15467172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).