8-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C23H29N5O2 — CID 46273952

IUPAC8-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESO=C(CCn1c(=O)c2cccn2c2cccnc21)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C23H29N5O2/c29-21(26-16-14-25(15-17-26)18-6-2-1-3-7-18)10-13-28-22-19(8-4-11-24-22)27-12-5-9-20(27)23(28)30/h4-5,8-9,11-12,18H,1-3,6-7,10,13-17H2
InChIKeyWDSIILJDVLAPKC-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.52
Rot. Bonds4

About 8-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

8-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 46273952) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 8-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name8-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID46273952
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name8-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESO=C(CCn1c(=O)c2cccn2c2cccnc21)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C23H29N5O2/c29-21(26-16-14-25(15-17-26)18-6-2-1-3-7-18)10-13-28-22-19(8-4-11-24-22)27-12-5-9-20(27)23(28)30/h4-5,8-9,11-12,18H,1-3,6-7,10,13-17H2
InChIKeyWDSIILJDVLAPKC-UHFFFAOYSA-N
XLogP2.52
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one with MolForge

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Related Compounds

8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 22553371
8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 45106537
8-[3-oxo-3-(4-propylpiperazin-1-yl)propyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 24791943
8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 46273961
N-[(2R)-butan-2-yl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
CID 92687266
N-(2-morpholin-4-ylethyl)-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
CID 46274016
8-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 22553372
7-fluoro-5-(3-oxo-3-piperidin-1-ylpropyl)pyrrolo[1,2-a]quinoxalin-4-one
CID 162504811
5-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]pyrrolo[1,2-a]quinoxalin-4-one
CID 22522590
3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 92687284
5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
CID 69024449
2-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 134020573

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 8-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 46273952) is 8-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 8-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 8-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is O=C(CCn1c(=O)c2cccn2c2cccnc21)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 8-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is WDSIILJDVLAPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c29-21(26-16-14-25(15-17-26)18-6-2-1-3-7-18)10-13-28-22-19(8-4-11-24-22)27-12-5-9-20(27)23(28)30/h4-5,8-9,11-12,18H,1-3,6-7,10,13-17H2.
What are the key properties of 8-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
8-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 407.52 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 46273952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).