(1S,9R,12S,13S)-14-benzyl-11-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene

C26H25N3 — CID 59620902

IUPAC(1S,9R,12S,13S)-14-benzyl-11-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene
SMILESc1ccc(CN2CC[C@@]34c5ccccc5N[C@@H]3N3C(c5ccccc5)[C@@H]3[C@@H]24)cc1
InChIInChI=1S/C26H25N3/c1-3-9-18(10-4-1)17-28-16-15-26-20-13-7-8-14-21(20)27-25(26)29-22(23(29)24(26)28)19-11-5-2-6-12-19/h1-14,22-25,27H,15-17H2/t22?,23-,24-,25-,26+,29?/m1/s1
InChIKeyVTKVEWQHDQGKAU-ULTWWPKOSA-N
MW379.51 g/mol
LogP4.39
Rot. Bonds3

About (1S,9R,12S,13S)-14-benzyl-11-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene

(1S,9R,12S,13S)-14-benzyl-11-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene (PubChem CID 59620902) has the molecular formula C26H25N3 and a molecular weight of 379.51 g/mol. Its IUPAC name is (1S,9R,12S,13S)-14-benzyl-11-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,9R,12S,13S)-14-benzyl-11-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene
PubChem CID59620902
Molecular FormulaC26H25N3
Molecular Weight379.51 g/mol
Exact Mass379.20
IUPAC Name(1S,9R,12S,13S)-14-benzyl-11-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene
SMILESc1ccc(CN2CC[C@@]34c5ccccc5N[C@@H]3N3C(c5ccccc5)[C@@H]3[C@@H]24)cc1
InChIInChI=1S/C26H25N3/c1-3-9-18(10-4-1)17-28-16-15-26-20-13-7-8-14-21(20)27-25(26)29-22(23(29)24(26)28)19-11-5-2-6-12-19/h1-14,22-25,27H,15-17H2/t22?,23-,24-,25-,26+,29?/m1/s1
InChIKeyVTKVEWQHDQGKAU-ULTWWPKOSA-N
XLogP4.39
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,9R,12S,13S)-14-benzyl-11-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene with MolForge

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Related Compounds

(1S,12R)-14-benzyl-12-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene
CID 24997591
(9S)-13-benzyl-11-[(S)-phenyl(phenylsulfanyl)methyl]-8,10,13-triazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene
CID 71104375
4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine
CID 90236000
1-[(4-ethylphenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 69396250
4-(3-amino-1-benzylpyrrolidin-2-yl)phenol
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1-benzyl-3-methoxy-2-methylpyrrolidin-3-amine
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4-(1-benzylpyrrolidin-2-yl)piperidine
CID 82385405
methyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10874765
(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol
CID 101430325
(1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane
CID 10857864
[(2S)-1-benzylpyrrolidin-2-yl]methanamine;hydrochloride
CID 22856183
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Frequently Asked Questions

What is the IUPAC name of (1S,9R,12S,13S)-14-benzyl-11-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene?
The IUPAC name of (1S,9R,12S,13S)-14-benzyl-11-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene (CID 59620902) is (1S,9R,12S,13S)-14-benzyl-11-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene.
What is the SMILES notation for (1S,9R,12S,13S)-14-benzyl-11-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene?
The canonical SMILES for (1S,9R,12S,13S)-14-benzyl-11-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene is c1ccc(CN2CC[C@@]34c5ccccc5N[C@@H]3N3C(c5ccccc5)[C@@H]3[C@@H]24)cc1.
What is the InChIKey of (1S,9R,12S,13S)-14-benzyl-11-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene?
The InChIKey is VTKVEWQHDQGKAU-ULTWWPKOSA-N. The full InChI is InChI=1S/C26H25N3/c1-3-9-18(10-4-1)17-28-16-15-26-20-13-7-8-14-21(20)27-25(26)29-22(23(29)24(26)28)19-11-5-2-6-12-19/h1-14,22-25,27H,15-17H2/t22?,23-,24-,25-,26+,29?/m1/s1.
What are the key properties of (1S,9R,12S,13S)-14-benzyl-11-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene?
(1S,9R,12S,13S)-14-benzyl-11-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene has a molecular weight of 379.51 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12S,13S)-14-benzyl-11-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene is sourced from PubChem (CID 59620902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).