N-[4-[1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl(propyl)amino]butyl]-4-phenylbenzamide

C30H34N4O — CID 52937680

IUPACN-[4-[1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl(propyl)amino]butyl]-4-phenylbenzamide
SMILESCCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1Cc2cccn3ncc(c23)C1
InChIInChI=1S/C30H34N4O/c1-2-17-33(28-20-26-11-8-19-34-29(26)27(21-28)22-32-34)18-7-6-16-31-30(35)25-14-12-24(13-15-25)23-9-4-3-5-10-23/h3-5,8-15,19,22,28H,2,6-7,16-18,20-21H2,1H3,(H,31,35)
InChIKeyLQCUFDIAPSFACZ-UHFFFAOYSA-N
MW466.63 g/mol
LogP5.39
Rot. Bonds10

About N-[4-[1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl(propyl)amino]butyl]-4-phenylbenzamide

N-[4-[1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl(propyl)amino]butyl]-4-phenylbenzamide (PubChem CID 52937680) has the molecular formula C30H34N4O and a molecular weight of 466.63 g/mol. Its IUPAC name is N-[4-[1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl(propyl)amino]butyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl(propyl)amino]butyl]-4-phenylbenzamide
PubChem CID52937680
Molecular FormulaC30H34N4O
Molecular Weight466.63 g/mol
Exact Mass466.27
IUPAC NameN-[4-[1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl(propyl)amino]butyl]-4-phenylbenzamide
SMILESCCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1Cc2cccn3ncc(c23)C1
InChIInChI=1S/C30H34N4O/c1-2-17-33(28-20-26-11-8-19-34-29(26)27(21-28)22-32-34)18-7-6-16-31-30(35)25-14-12-24(13-15-25)23-9-4-3-5-10-23/h3-5,8-15,19,22,28H,2,6-7,16-18,20-21H2,1H3,(H,31,35)
InChIKeyLQCUFDIAPSFACZ-UHFFFAOYSA-N
XLogP5.39
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl(propyl)amino]butyl]-4-phenylbenzamide?
The IUPAC name of N-[4-[1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl(propyl)amino]butyl]-4-phenylbenzamide (CID 52937680) is N-[4-[1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl(propyl)amino]butyl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-[1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl(propyl)amino]butyl]-4-phenylbenzamide?
The canonical SMILES for N-[4-[1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl(propyl)amino]butyl]-4-phenylbenzamide is CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1Cc2cccn3ncc(c23)C1.
What is the InChIKey of N-[4-[1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl(propyl)amino]butyl]-4-phenylbenzamide?
The InChIKey is LQCUFDIAPSFACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O/c1-2-17-33(28-20-26-11-8-19-34-29(26)27(21-28)22-32-34)18-7-6-16-31-30(35)25-14-12-24(13-15-25)23-9-4-3-5-10-23/h3-5,8-15,19,22,28H,2,6-7,16-18,20-21H2,1H3,(H,31,35).
What are the key properties of N-[4-[1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl(propyl)amino]butyl]-4-phenylbenzamide?
N-[4-[1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl(propyl)amino]butyl]-4-phenylbenzamide has a molecular weight of 466.63 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl(propyl)amino]butyl]-4-phenylbenzamide is sourced from PubChem (CID 52937680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).