8-cyclopentyl-N-(4-piperazin-1-ylphenyl)-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C24H27N7 — CID 58300214

IUPAC8-cyclopentyl-N-(4-piperazin-1-ylphenyl)-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESc1cnc2c(c1)c1cnc(Nc3ccc(N4CCNCC4)cc3)nc1n2C1CCCC1
InChIInChI=1S/C24H27N7/c1-2-5-19(4-1)31-22-20(6-3-11-26-22)21-16-27-24(29-23(21)31)28-17-7-9-18(10-8-17)30-14-12-25-13-15-30/h3,6-11,16,19,25H,1-2,4-5,12-15H2,(H,27,28,29)
InChIKeyRHOCTZQICRQPCV-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.25
Rot. Bonds4

About 8-cyclopentyl-N-(4-piperazin-1-ylphenyl)-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

8-cyclopentyl-N-(4-piperazin-1-ylphenyl)-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58300214) has the molecular formula C24H27N7 and a molecular weight of 413.53 g/mol. Its IUPAC name is 8-cyclopentyl-N-(4-piperazin-1-ylphenyl)-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound Name8-cyclopentyl-N-(4-piperazin-1-ylphenyl)-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58300214
Molecular FormulaC24H27N7
Molecular Weight413.53 g/mol
Exact Mass413.23
IUPAC Name8-cyclopentyl-N-(4-piperazin-1-ylphenyl)-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESc1cnc2c(c1)c1cnc(Nc3ccc(N4CCNCC4)cc3)nc1n2C1CCCC1
InChIInChI=1S/C24H27N7/c1-2-5-19(4-1)31-22-20(6-3-11-26-22)21-16-27-24(29-23(21)31)28-17-7-9-18(10-8-17)30-14-12-25-13-15-30/h3,6-11,16,19,25H,1-2,4-5,12-15H2,(H,27,28,29)
InChIKeyRHOCTZQICRQPCV-UHFFFAOYSA-N
XLogP4.25
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 8-cyclopentyl-N-(4-piperazin-1-ylphenyl)-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-N-(4-piperazin-1-ylphenyl)-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of 8-cyclopentyl-N-(4-piperazin-1-ylphenyl)-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58300214) is 8-cyclopentyl-N-(4-piperazin-1-ylphenyl)-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for 8-cyclopentyl-N-(4-piperazin-1-ylphenyl)-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for 8-cyclopentyl-N-(4-piperazin-1-ylphenyl)-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is c1cnc2c(c1)c1cnc(Nc3ccc(N4CCNCC4)cc3)nc1n2C1CCCC1.
What is the InChIKey of 8-cyclopentyl-N-(4-piperazin-1-ylphenyl)-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is RHOCTZQICRQPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7/c1-2-5-19(4-1)31-22-20(6-3-11-26-22)21-16-27-24(29-23(21)31)28-17-7-9-18(10-8-17)30-14-12-25-13-15-30/h3,6-11,16,19,25H,1-2,4-5,12-15H2,(H,27,28,29).
What are the key properties of 8-cyclopentyl-N-(4-piperazin-1-ylphenyl)-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
8-cyclopentyl-N-(4-piperazin-1-ylphenyl)-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 413.53 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-N-(4-piperazin-1-ylphenyl)-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 58300214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).