5-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-amine

C26H28N4O — CID 130450761

IUPAC5-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-amine
SMILESNc1cc(C(CCOC2CCC(c3ccccc3)CC2)c2ccccc2)c2c(n1)N=N2
InChIInChI=1S/C26H28N4O/c27-24-17-23(25-26(28-24)30-29-25)22(20-9-5-2-6-10-20)15-16-31-21-13-11-19(12-14-21)18-7-3-1-4-8-18/h1-10,17,19,21-22H,11-16H2,(H2,27,28,30)
InChIKeyCSTSQPDINVAMDP-UHFFFAOYSA-N
MW412.54 g/mol
LogP6.66
Rot. Bonds7

About 5-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-amine

5-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-amine (PubChem CID 130450761) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 5-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-amine.

Molecular Properties

Compound Name5-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-amine
PubChem CID130450761
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name5-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-amine
SMILESNc1cc(C(CCOC2CCC(c3ccccc3)CC2)c2ccccc2)c2c(n1)N=N2
InChIInChI=1S/C26H28N4O/c27-24-17-23(25-26(28-24)30-29-25)22(20-9-5-2-6-10-20)15-16-31-21-13-11-19(12-14-21)18-7-3-1-4-8-18/h1-10,17,19,21-22H,11-16H2,(H2,27,28,30)
InChIKeyCSTSQPDINVAMDP-UHFFFAOYSA-N
XLogP6.66
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine
CID 130450646
1,5-Diphenyl-5-(2,3,6-triamino-4-pyridinyl)pentan-2-ol
CID 130450718
4-[3-(2-Benzyl-1,3-dioxolan-2-yl)-1-phenylpropyl]pyridine-2,3,6-triamine
CID 130451185
4-(1-Phenyl-3-phenylmethoxypropyl)pyridine-2,3,6-triamine
CID 145371683
4-(3-Amino-1-phenylpropyl)pyridine-2,3,6-triamine;5-phenylpentan-1-ol
CID 145371838

Frequently Asked Questions

What is the IUPAC name of 5-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-amine?
The IUPAC name of 5-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-amine (CID 130450761) is 5-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-amine.
What is the SMILES notation for 5-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-amine?
The canonical SMILES for 5-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-amine is Nc1cc(C(CCOC2CCC(c3ccccc3)CC2)c2ccccc2)c2c(n1)N=N2.
What is the InChIKey of 5-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-amine?
The InChIKey is CSTSQPDINVAMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c27-24-17-23(25-26(28-24)30-29-25)22(20-9-5-2-6-10-20)15-16-31-21-13-11-19(12-14-21)18-7-3-1-4-8-18/h1-10,17,19,21-22H,11-16H2,(H2,27,28,30).
What are the key properties of 5-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-amine?
5-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-amine has a molecular weight of 412.54 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-amine is sourced from PubChem (CID 130450761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).