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

C26H25N3 — CID 24997591

IUPAC(1S,12R)-14-benzyl-12-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene
SMILESc1ccc(CN2CC[C@@]34c5ccccc5NC3N3C[C@]3(c3ccccc3)C24)cc1
InChIInChI=1S/C26H25N3/c1-3-9-19(10-4-1)17-28-16-15-25-21-13-7-8-14-22(21)27-24(25)29-18-26(29,23(25)28)20-11-5-2-6-12-20/h1-14,23-24,27H,15-18H2/t23?,24?,25-,26-,29?/m0/s1
InChIKeyITOOKKOEZKYPMY-DXVUBZCZSA-N
MW379.51 g/mol
LogP4.18
Rot. Bonds3

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

(1S,12R)-14-benzyl-12-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene (PubChem CID 24997591) has the molecular formula C26H25N3 and a molecular weight of 379.51 g/mol. Its IUPAC name is (1S,12R)-14-benzyl-12-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,12R)-14-benzyl-12-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene
PubChem CID24997591
Molecular FormulaC26H25N3
Molecular Weight379.51 g/mol
Exact Mass379.20
IUPAC Name(1S,12R)-14-benzyl-12-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene
SMILESc1ccc(CN2CC[C@@]34c5ccccc5NC3N3C[C@]3(c3ccccc3)C24)cc1
InChIInChI=1S/C26H25N3/c1-3-9-19(10-4-1)17-28-16-15-25-21-13-7-8-14-22(21)27-24(25)29-18-26(29,23(25)28)20-11-5-2-6-12-20/h1-14,23-24,27H,15-18H2/t23?,24?,25-,26-,29?/m0/s1
InChIKeyITOOKKOEZKYPMY-DXVUBZCZSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,12R)-14-benzyl-12-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,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
(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
7-benzyl-7-azaspiro[4.5]decan-10-amine
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CID 10553023
1-(1-benzylazepan-4-yl)cyclopropan-1-amine
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3-benzyl-3-azabicyclo[4.1.0]heptan-1-amine
CID 82658680
(1R,10R)-12,12-bis(ethenyl)-14-prop-2-enyl-8,14-diazatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-9-one
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Frequently Asked Questions

What is the IUPAC name of (1S,12R)-14-benzyl-12-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene?
The IUPAC name of (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) is (1S,12R)-14-benzyl-12-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,12R)-14-benzyl-12-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene?
The canonical SMILES for (1S,12R)-14-benzyl-12-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene is c1ccc(CN2CC[C@@]34c5ccccc5NC3N3C[C@]3(c3ccccc3)C24)cc1.
What is the InChIKey of (1S,12R)-14-benzyl-12-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene?
The InChIKey is ITOOKKOEZKYPMY-DXVUBZCZSA-N. The full InChI is InChI=1S/C26H25N3/c1-3-9-19(10-4-1)17-28-16-15-25-21-13-7-8-14-22(21)27-24(25)29-18-26(29,23(25)28)20-11-5-2-6-12-20/h1-14,23-24,27H,15-18H2/t23?,24?,25-,26-,29?/m0/s1.
What are the key properties of (1S,12R)-14-benzyl-12-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene?
(1S,12R)-14-benzyl-12-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 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R)-14-benzyl-12-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene is sourced from PubChem (CID 24997591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).