(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

C20H23N7 — CID 137158040

IUPAC(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
SMILESC=C(C1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)N1CC[C@H](C#N)C1
InChIInChI=1S/C20H23N7/c1-13(26-9-7-14(10-21)11-26)15-2-4-16(5-3-15)18-19-17-6-8-22-20(17)23-12-27(19)25-24-18/h6,8,12,14-16,22H,1-5,7,9,11H2/t14-,15?,16?/m1/s1
InChIKeyFFJZEZRGLWMUAA-QQFBHYJXSA-N
MW361.45 g/mol
LogP3.24
Rot. Bonds3

About (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

(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 (PubChem CID 137158040) has the molecular formula C20H23N7 and a molecular weight of 361.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137158040
Molecular FormulaC20H23N7
Molecular Weight361.45 g/mol
Exact Mass361.20
IUPAC Name(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
SMILESC=C(C1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)N1CC[C@H](C#N)C1
InChIInChI=1S/C20H23N7/c1-13(26-9-7-14(10-21)11-26)15-2-4-16(5-3-15)18-19-17-6-8-22-20(17)23-12-27(19)25-24-18/h6,8,12,14-16,22H,1-5,7,9,11H2/t14-,15?,16?/m1/s1
InChIKeyFFJZEZRGLWMUAA-QQFBHYJXSA-N
XLogP3.24
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate
CID 136980222
[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
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
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-[[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
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
2-[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]-1,3,4-thiadiazole
CID 141355609
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
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-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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)N1CC[C@H](C#N)C1.
What is the InChIKey of (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?
The InChIKey is FFJZEZRGLWMUAA-QQFBHYJXSA-N. The full InChI is InChI=1S/C20H23N7/c1-13(26-9-7-14(10-21)11-26)15-2-4-16(5-3-15)18-19-17-6-8-22-20(17)23-12-27(19)25-24-18/h6,8,12,14-16,22H,1-5,7,9,11H2/t14-,15?,16?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 361.45 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137158040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).