8-(4,4-dimethylcyclohexyl)-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one

C26H32N8O — CID 58299600

IUPAC8-(4,4-dimethylcyclohexyl)-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
SMILESCC1(C)CCC(n2c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3c3cc[nH]c(=O)c32)CC1
InChIInChI=1S/C26H32N8O/c1-26(2)8-5-17(6-9-26)34-22-19(7-10-28-24(22)35)20-16-30-25(32-23(20)34)31-21-4-3-18(15-29-21)33-13-11-27-12-14-33/h3-4,7,10,15-17,27H,5-6,8-9,11-14H2,1-2H3,(H,28,35)(H,29,30,31,32)
InChIKeyXIMWLMPVHGWMSI-UHFFFAOYSA-N
MW472.60 g/mol
LogP3.96
Rot. Bonds4

About 8-(4,4-dimethylcyclohexyl)-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one

8-(4,4-dimethylcyclohexyl)-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one (PubChem CID 58299600) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is 8-(4,4-dimethylcyclohexyl)-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one.

Molecular Properties

Compound Name8-(4,4-dimethylcyclohexyl)-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
PubChem CID58299600
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name8-(4,4-dimethylcyclohexyl)-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
SMILESCC1(C)CCC(n2c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3c3cc[nH]c(=O)c32)CC1
InChIInChI=1S/C26H32N8O/c1-26(2)8-5-17(6-9-26)34-22-19(7-10-28-24(22)35)20-16-30-25(32-23(20)34)31-21-4-3-18(15-29-21)33-13-11-27-12-14-33/h3-4,7,10,15-17,27H,5-6,8-9,11-14H2,1-2H3,(H,28,35)(H,29,30,31,32)
InChIKeyXIMWLMPVHGWMSI-UHFFFAOYSA-N
XLogP3.96
TPSA103.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-(4,4-dimethylcyclohexyl)-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one 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-(4,4-dimethylcyclohexyl)-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one?
The IUPAC name of 8-(4,4-dimethylcyclohexyl)-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one (CID 58299600) is 8-(4,4-dimethylcyclohexyl)-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one.
What is the SMILES notation for 8-(4,4-dimethylcyclohexyl)-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one?
The canonical SMILES for 8-(4,4-dimethylcyclohexyl)-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one is CC1(C)CCC(n2c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3c3cc[nH]c(=O)c32)CC1.
What is the InChIKey of 8-(4,4-dimethylcyclohexyl)-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one?
The InChIKey is XIMWLMPVHGWMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O/c1-26(2)8-5-17(6-9-26)34-22-19(7-10-28-24(22)35)20-16-30-25(32-23(20)34)31-21-4-3-18(15-29-21)33-13-11-27-12-14-33/h3-4,7,10,15-17,27H,5-6,8-9,11-14H2,1-2H3,(H,28,35)(H,29,30,31,32).
What are the key properties of 8-(4,4-dimethylcyclohexyl)-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one?
8-(4,4-dimethylcyclohexyl)-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one has a molecular weight of 472.60 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-dimethylcyclohexyl)-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one is sourced from PubChem (CID 58299600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).