10-chloro-8-cyclopentyl-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C24H27ClN8 — CID 58299623

IUPAC10-chloro-8-cyclopentyl-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCc1nc(Nc2ncc3c4ccnc(Cl)c4n(C4CCCC4)c3n2)ccc1N1CCNCC1
InChIInChI=1S/C24H27ClN8/c1-15-19(32-12-10-26-11-13-32)6-7-20(29-15)30-24-28-14-18-17-8-9-27-22(25)21(17)33(23(18)31-24)16-4-2-3-5-16/h6-9,14,16,26H,2-5,10-13H2,1H3,(H,28,29,30,31)
InChIKeyMKCUCCYDUHDRDF-UHFFFAOYSA-N
MW462.99 g/mol
LogP4.60
Rot. Bonds4

About 10-chloro-8-cyclopentyl-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

10-chloro-8-cyclopentyl-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58299623) has the molecular formula C24H27ClN8 and a molecular weight of 462.99 g/mol. Its IUPAC name is 10-chloro-8-cyclopentyl-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound Name10-chloro-8-cyclopentyl-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58299623
Molecular FormulaC24H27ClN8
Molecular Weight462.99 g/mol
Exact Mass462.20
IUPAC Name10-chloro-8-cyclopentyl-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCc1nc(Nc2ncc3c4ccnc(Cl)c4n(C4CCCC4)c3n2)ccc1N1CCNCC1
InChIInChI=1S/C24H27ClN8/c1-15-19(32-12-10-26-11-13-32)6-7-20(29-15)30-24-28-14-18-17-8-9-27-22(25)21(17)33(23(18)31-24)16-4-2-3-5-16/h6-9,14,16,26H,2-5,10-13H2,1H3,(H,28,29,30,31)
InChIKeyMKCUCCYDUHDRDF-UHFFFAOYSA-N
XLogP4.60
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.99
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 10-chloro-8-cyclopentyl-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-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 10-chloro-8-cyclopentyl-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of 10-chloro-8-cyclopentyl-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58299623) is 10-chloro-8-cyclopentyl-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for 10-chloro-8-cyclopentyl-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for 10-chloro-8-cyclopentyl-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is Cc1nc(Nc2ncc3c4ccnc(Cl)c4n(C4CCCC4)c3n2)ccc1N1CCNCC1.
What is the InChIKey of 10-chloro-8-cyclopentyl-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is MKCUCCYDUHDRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8/c1-15-19(32-12-10-26-11-13-32)6-7-20(29-15)30-24-28-14-18-17-8-9-27-22(25)21(17)33(23(18)31-24)16-4-2-3-5-16/h6-9,14,16,26H,2-5,10-13H2,1H3,(H,28,29,30,31).
What are the key properties of 10-chloro-8-cyclopentyl-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
10-chloro-8-cyclopentyl-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 462.99 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-8-cyclopentyl-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 58299623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).