N-cyclopropyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide

C27H34N6O2 — CID 46864565

IUPACN-cyclopropyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide
SMILESCc1cc(C(=O)NC2CC2)ccc1N1CCN(Cc2cnc3c(c2)NC(=O)[C@@H]2CCCCN32)CC1
InChIInChI=1S/C27H34N6O2/c1-18-14-20(26(34)29-21-6-7-21)5-8-23(18)32-12-10-31(11-13-32)17-19-15-22-25(28-16-19)33-9-3-2-4-24(33)27(35)30-22/h5,8,14-16,21,24H,2-4,6-7,9-13,17H2,1H3,(H,29,34)(H,30,35)/t24-/m0/s1
InChIKeyWOUVFUKBYGEXOZ-DEOSSOPVSA-N
MW474.61 g/mol
LogP2.92
Rot. Bonds5

About N-cyclopropyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide

N-cyclopropyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 46864565) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-cyclopropyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide
PubChem CID46864565
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC NameN-cyclopropyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide
SMILESCc1cc(C(=O)NC2CC2)ccc1N1CCN(Cc2cnc3c(c2)NC(=O)[C@@H]2CCCCN32)CC1
InChIInChI=1S/C27H34N6O2/c1-18-14-20(26(34)29-21-6-7-21)5-8-23(18)32-12-10-31(11-13-32)17-19-15-22-25(28-16-19)33-9-3-2-4-24(33)27(35)30-22/h5,8,14-16,21,24H,2-4,6-7,9-13,17H2,1H3,(H,29,34)(H,30,35)/t24-/m0/s1
InChIKeyWOUVFUKBYGEXOZ-DEOSSOPVSA-N
XLogP2.92
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-cyclopropyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide (CID 46864565) is N-cyclopropyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-cyclopropyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide is Cc1cc(C(=O)NC2CC2)ccc1N1CCN(Cc2cnc3c(c2)NC(=O)[C@@H]2CCCCN32)CC1.
What is the InChIKey of N-cyclopropyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide?
The InChIKey is WOUVFUKBYGEXOZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-18-14-20(26(34)29-21-6-7-21)5-8-23(18)32-12-10-31(11-13-32)17-19-15-22-25(28-16-19)33-9-3-2-4-24(33)27(35)30-22/h5,8,14-16,21,24H,2-4,6-7,9-13,17H2,1H3,(H,29,34)(H,30,35)/t24-/m0/s1.
What are the key properties of N-cyclopropyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide?
N-cyclopropyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 474.61 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 46864565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).