8-[(1S)-1-cyclohexylethyl]-N-(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

C26H32N8 — CID 58300044

IUPAC8-[(1S)-1-cyclohexylethyl]-N-(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
SMILESC[C@@H](C1CCCCC1)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIInChI=1S/C26H32N8/c1-18(19-5-3-2-4-6-19)34-23-17-28-10-9-21(23)22-16-30-26(32-25(22)34)31-24-8-7-20(15-29-24)33-13-11-27-12-14-33/h7-10,15-19,27H,2-6,11-14H2,1H3,(H,29,30,31,32)/t18-/m0/s1
InChIKeyKTAKVDASVPBVHO-SFHVURJKSA-N
MW456.60 g/mol
LogP4.67
Rot. Bonds5

About 8-[(1S)-1-cyclohexylethyl]-N-(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

8-[(1S)-1-cyclohexylethyl]-N-(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 58300044) has the molecular formula C26H32N8 and a molecular weight of 456.60 g/mol. Its IUPAC name is 8-[(1S)-1-cyclohexylethyl]-N-(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 Name8-[(1S)-1-cyclohexylethyl]-N-(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 CID58300044
Molecular FormulaC26H32N8
Molecular Weight456.60 g/mol
Exact Mass456.27
IUPAC Name8-[(1S)-1-cyclohexylethyl]-N-(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
SMILESC[C@@H](C1CCCCC1)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIInChI=1S/C26H32N8/c1-18(19-5-3-2-4-6-19)34-23-17-28-10-9-21(23)22-16-30-26(32-25(22)34)31-24-8-7-20(15-29-24)33-13-11-27-12-14-33/h7-10,15-19,27H,2-6,11-14H2,1H3,(H,29,30,31,32)/t18-/m0/s1
InChIKeyKTAKVDASVPBVHO-SFHVURJKSA-N
XLogP4.67
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[(1S)-1-cyclohexylethyl]-N-(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-cyclohexylethyl]-N-(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 8-[(1S)-1-cyclohexylethyl]-N-(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 58300044) is 8-[(1S)-1-cyclohexylethyl]-N-(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 8-[(1S)-1-cyclohexylethyl]-N-(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 8-[(1S)-1-cyclohexylethyl]-N-(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 C[C@@H](C1CCCCC1)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21.
What is the InChIKey of 8-[(1S)-1-cyclohexylethyl]-N-(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 KTAKVDASVPBVHO-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32N8/c1-18(19-5-3-2-4-6-19)34-23-17-28-10-9-21(23)22-16-30-26(32-25(22)34)31-24-8-7-20(15-29-24)33-13-11-27-12-14-33/h7-10,15-19,27H,2-6,11-14H2,1H3,(H,29,30,31,32)/t18-/m0/s1.
What are the key properties of 8-[(1S)-1-cyclohexylethyl]-N-(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?
8-[(1S)-1-cyclohexylethyl]-N-(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 456.60 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-1-cyclohexylethyl]-N-(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 58300044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).