N-[[6-cyano-3-(2,2-dimethylpropyl)-9-methyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C29H38N8O — CID 69443777

IUPACN-[[6-cyano-3-(2,2-dimethylpropyl)-9-methyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)NCc3c(CC(C)(C)C)c4nc(C#N)nc5c4n3CCN5C)cc2)CC1
InChIInChI=1S/C29H38N8O/c1-29(2,3)16-22-23(37-15-12-35(5)27-26(37)25(22)32-24(17-30)33-27)18-31-28(38)21-8-6-20(7-9-21)19-36-13-10-34(4)11-14-36/h6-9H,10-16,18-19H2,1-5H3,(H,31,38)
InChIKeyKDJMFYQAXDZIEE-UHFFFAOYSA-N
MW514.68 g/mol
LogP3.02
Rot. Bonds6

About N-[[6-cyano-3-(2,2-dimethylpropyl)-9-methyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[[6-cyano-3-(2,2-dimethylpropyl)-9-methyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 69443777) has the molecular formula C29H38N8O and a molecular weight of 514.68 g/mol. Its IUPAC name is N-[[6-cyano-3-(2,2-dimethylpropyl)-9-methyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[[6-cyano-3-(2,2-dimethylpropyl)-9-methyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID69443777
Molecular FormulaC29H38N8O
Molecular Weight514.68 g/mol
Exact Mass514.32
IUPAC NameN-[[6-cyano-3-(2,2-dimethylpropyl)-9-methyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)NCc3c(CC(C)(C)C)c4nc(C#N)nc5c4n3CCN5C)cc2)CC1
InChIInChI=1S/C29H38N8O/c1-29(2,3)16-22-23(37-15-12-35(5)27-26(37)25(22)32-24(17-30)33-27)18-31-28(38)21-8-6-20(7-9-21)19-36-13-10-34(4)11-14-36/h6-9H,10-16,18-19H2,1-5H3,(H,31,38)
InChIKeyKDJMFYQAXDZIEE-UHFFFAOYSA-N
XLogP3.02
TPSA93.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.68
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[6-cyano-3-(2,2-dimethylpropyl)-9-methyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[[6-cyano-3-(2,2-dimethylpropyl)-9-methyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 69443777) is N-[[6-cyano-3-(2,2-dimethylpropyl)-9-methyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[[6-cyano-3-(2,2-dimethylpropyl)-9-methyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[[6-cyano-3-(2,2-dimethylpropyl)-9-methyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is CN1CCN(Cc2ccc(C(=O)NCc3c(CC(C)(C)C)c4nc(C#N)nc5c4n3CCN5C)cc2)CC1.
What is the InChIKey of N-[[6-cyano-3-(2,2-dimethylpropyl)-9-methyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is KDJMFYQAXDZIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O/c1-29(2,3)16-22-23(37-15-12-35(5)27-26(37)25(22)32-24(17-30)33-27)18-31-28(38)21-8-6-20(7-9-21)19-36-13-10-34(4)11-14-36/h6-9H,10-16,18-19H2,1-5H3,(H,31,38).
What are the key properties of N-[[6-cyano-3-(2,2-dimethylpropyl)-9-methyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[[6-cyano-3-(2,2-dimethylpropyl)-9-methyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 514.68 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-cyano-3-(2,2-dimethylpropyl)-9-methyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 69443777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).