2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-(3,3-dimethylpiperazin-1-yl)ethanone

C27H32N8O — CID 58299789

IUPAC2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-(3,3-dimethylpiperazin-1-yl)ethanone
SMILESCC1(C)CN(C(=O)Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CCN1
InChIInChI=1S/C27H32N8O/c1-27(2)17-34(12-11-31-27)24(36)13-18-7-8-23(29-14-18)32-26-30-15-21-20-9-10-28-16-22(20)35(25(21)33-26)19-5-3-4-6-19/h7-10,14-16,19,31H,3-6,11-13,17H2,1-2H3,(H,29,30,32,33)
InChIKeyRPLVPVMVQKDBEH-UHFFFAOYSA-N
MW484.61 g/mol
LogP3.99
Rot. Bonds5

About 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-(3,3-dimethylpiperazin-1-yl)ethanone

2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-(3,3-dimethylpiperazin-1-yl)ethanone (PubChem CID 58299789) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-(3,3-dimethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-(3,3-dimethylpiperazin-1-yl)ethanone
PubChem CID58299789
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-(3,3-dimethylpiperazin-1-yl)ethanone
SMILESCC1(C)CN(C(=O)Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CCN1
InChIInChI=1S/C27H32N8O/c1-27(2)17-34(12-11-31-27)24(36)13-18-7-8-23(29-14-18)32-26-30-15-21-20-9-10-28-16-22(20)35(25(21)33-26)19-5-3-4-6-19/h7-10,14-16,19,31H,3-6,11-13,17H2,1-2H3,(H,29,30,32,33)
InChIKeyRPLVPVMVQKDBEH-UHFFFAOYSA-N
XLogP3.99
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-(3,3-dimethylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-(3,3-dimethylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-(3,3-dimethylpiperazin-1-yl)ethanone (CID 58299789) is 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-(3,3-dimethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-(3,3-dimethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-(3,3-dimethylpiperazin-1-yl)ethanone is CC1(C)CN(C(=O)Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CCN1.
What is the InChIKey of 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-(3,3-dimethylpiperazin-1-yl)ethanone?
The InChIKey is RPLVPVMVQKDBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c1-27(2)17-34(12-11-31-27)24(36)13-18-7-8-23(29-14-18)32-26-30-15-21-20-9-10-28-16-22(20)35(25(21)33-26)19-5-3-4-6-19/h7-10,14-16,19,31H,3-6,11-13,17H2,1-2H3,(H,29,30,32,33).
What are the key properties of 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-(3,3-dimethylpiperazin-1-yl)ethanone?
2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-(3,3-dimethylpiperazin-1-yl)ethanone has a molecular weight of 484.61 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-(3,3-dimethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 58299789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).