9-benzyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene

C30H32N2 — CID 15149420

IUPAC9-benzyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
SMILESc1ccc(CCCCN2C3CCC2c2c(n(Cc4ccccc4)c4ccccc24)C3)cc1
InChIInChI=1S/C30H32N2/c1-3-11-23(12-4-1)13-9-10-20-31-25-18-19-28(31)30-26-16-7-8-17-27(26)32(29(30)21-25)22-24-14-5-2-6-15-24/h1-8,11-12,14-17,25,28H,9-10,13,18-22H2
InChIKeyFIRXDZAUSDKQNJ-UHFFFAOYSA-N
MW420.60 g/mol
LogP6.77
Rot. Bonds7

About 9-benzyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene

9-benzyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene (PubChem CID 15149420) has the molecular formula C30H32N2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 9-benzyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene.

Molecular Properties

Compound Name9-benzyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
PubChem CID15149420
Molecular FormulaC30H32N2
Molecular Weight420.60 g/mol
Exact Mass420.26
IUPAC Name9-benzyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
SMILESc1ccc(CCCCN2C3CCC2c2c(n(Cc4ccccc4)c4ccccc24)C3)cc1
InChIInChI=1S/C30H32N2/c1-3-11-23(12-4-1)13-9-10-20-31-25-18-19-28(31)30-26-16-7-8-17-27(26)32(29(30)21-25)22-24-14-5-2-6-15-24/h1-8,11-12,14-17,25,28H,9-10,13,18-22H2
InChIKeyFIRXDZAUSDKQNJ-UHFFFAOYSA-N
XLogP6.77
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
The IUPAC name of 9-benzyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene (CID 15149420) is 9-benzyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene.
What is the SMILES notation for 9-benzyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
The canonical SMILES for 9-benzyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene is c1ccc(CCCCN2C3CCC2c2c(n(Cc4ccccc4)c4ccccc24)C3)cc1.
What is the InChIKey of 9-benzyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
The InChIKey is FIRXDZAUSDKQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2/c1-3-11-23(12-4-1)13-9-10-20-31-25-18-19-28(31)30-26-16-7-8-17-27(26)32(29(30)21-25)22-24-14-5-2-6-15-24/h1-8,11-12,14-17,25,28H,9-10,13,18-22H2.
What are the key properties of 9-benzyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
9-benzyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene has a molecular weight of 420.60 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene is sourced from PubChem (CID 15149420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).