1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile

C26H29N7 — CID 136980335

IUPAC1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(CC2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)CC1
InChIInChI=1S/C26H29N7/c27-17-26(21-4-2-1-3-5-21)11-14-32(15-12-26)16-19-6-8-20(9-7-19)23-24-22-10-13-28-25(22)29-18-33(24)31-30-23/h1-5,10,13,18-20,28H,6-9,11-12,14-16H2
InChIKeyHRWCHYZAAGLVNN-UHFFFAOYSA-N
MW439.57 g/mol
LogP4.44
Rot. Bonds4

About 1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile

1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 136980335) has the molecular formula C26H29N7 and a molecular weight of 439.57 g/mol. Its IUPAC name is 1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID136980335
Molecular FormulaC26H29N7
Molecular Weight439.57 g/mol
Exact Mass439.25
IUPAC Name1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(CC2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)CC1
InChIInChI=1S/C26H29N7/c27-17-26(21-4-2-1-3-5-21)11-14-32(15-12-26)16-19-6-8-20(9-7-19)23-24-22-10-13-28-25(22)29-18-33(24)31-30-23/h1-5,10,13,18-20,28H,6-9,11-12,14-16H2
InChIKeyHRWCHYZAAGLVNN-UHFFFAOYSA-N
XLogP4.44
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methanethiol
CID 136980241
N-ethyl-N-methyl-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]azetidin-3-amine
CID 136980374
(1S)-2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-1-phenylethanol
CID 136980322
3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 136980226
1-N'-methyl-2-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]ethane-1,1-diamine
CID 137069115
N-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide
CID 136980372
S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate
CID 136980239
3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980302
(3S)-1-[1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]ethenyl]pyrrolidine-3-carbonitrile
CID 137158040
tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate
CID 136980377
3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980235
3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile
CID 136980482

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile (CID 136980335) is 1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile is N#CC1(c2ccccc2)CCN(CC2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)CC1.
What is the InChIKey of 1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is HRWCHYZAAGLVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7/c27-17-26(21-4-2-1-3-5-21)11-14-32(15-12-26)16-19-6-8-20(9-7-19)23-24-22-10-13-28-25(22)29-18-33(24)31-30-23/h1-5,10,13,18-20,28H,6-9,11-12,14-16H2.
What are the key properties of 1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile?
1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 439.57 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 136980335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).