(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

C22H26N6O — CID 136980322

IUPAC(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
SMILESO[C@H](CNCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)c1ccccc1
InChIInChI=1S/C22H26N6O/c29-19(16-4-2-1-3-5-16)13-23-12-15-6-8-17(9-7-15)20-21-18-10-11-24-22(18)25-14-28(21)27-26-20/h1-5,10-11,14-15,17,19,23-24,29H,6-9,12-13H2/t15?,17?,19-/m1/s1
InChIKeyFYGIJAJABTZJIG-GXOAENINSA-N
MW390.49 g/mol
LogP3.20
Rot. Bonds6

About (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

(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 (PubChem CID 136980322) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136980322
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name(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
SMILESO[C@H](CNCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)c1ccccc1
InChIInChI=1S/C22H26N6O/c29-19(16-4-2-1-3-5-16)13-23-12-15-6-8-17(9-7-15)20-21-18-10-11-24-22(18)25-14-28(21)27-26-20/h1-5,10-11,14-15,17,19,23-24,29H,6-9,12-13H2/t15?,17?,19-/m1/s1
InChIKeyFYGIJAJABTZJIG-GXOAENINSA-N
XLogP3.20
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
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
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
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
2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol
CID 123214301
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
N-[2-(4-chlorophenyl)ethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexan-1-amine
CID 136980505
1,1,1-trifluoro-2-(6-methoxy-3-pyridinyl)-4-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]butan-2-ol
CID 148560073
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
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-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980268
3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 137047181

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@H](CNCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is FYGIJAJABTZJIG-GXOAENINSA-N. The full InChI is InChI=1S/C22H26N6O/c29-19(16-4-2-1-3-5-16)13-23-12-15-6-8-17(9-7-15)20-21-18-10-11-24-22(18)25-14-28(21)27-26-20/h1-5,10-11,14-15,17,19,23-24,29H,6-9,12-13H2/t15?,17?,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.49 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136980322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).