cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol

C14H16N4O — CID 91665635

IUPACcis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol
SMILESO[C@@H]1CCC[C@H](n2cnc3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C14H16N4O/c19-10-3-1-2-9(6-10)18-8-17-12-7-16-14-11(13(12)18)4-5-15-14/h4-5,7-10,19H,1-3,6H2,(H,15,16)/t9-,10+/m0/s1
InChIKeyQMKAGLCRQDVJMP-VHSXEESVSA-N
MW256.31 g/mol
LogP2.39
Rot. Bonds1

About cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol

cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol (PubChem CID 91665635) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol
PubChem CID91665635
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Namecis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol
SMILESO[C@@H]1CCC[C@H](n2cnc3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C14H16N4O/c19-10-3-1-2-9(6-10)18-8-17-12-7-16-14-11(13(12)18)4-5-15-14/h4-5,7-10,19H,1-3,6H2,(H,15,16)/t9-,10+/m0/s1
InChIKeyQMKAGLCRQDVJMP-VHSXEESVSA-N
XLogP2.39
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol with MolForge

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Related Compounds

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CID 9953065
Fadraciclib
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CID 58394837
(Trans-4-{2-[(1r)-1-Hydroxyethyl]imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl}cyclohexyl)acetonitrile
CID 58395078
3-(Trans-4-{2-[(1r)-1-Hydroxyethyl]imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl}cyclohexyl)propanenitrile
CID 58395283
(2R,3S)-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol
CID 9842276
(3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-hexan-3-ol
CID 12111409
(3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-hexan-3-ol
CID 12111411
(3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2,2-dimethyl-hexan-3-ol
CID 12111413
(2R,3R,4S,5R)-2-(2-(2-(1H-indol-3-yl)ethoxy)-6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16203429
(2r,3r,4s)-1-[(4-Amino-5h-Pyrrolo[3,2-D]pyrimidin-7-Yl)methyl]-2-(Hydroxymethyl)pyrrolidine-3,4-Diol
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Cyclohexanol, 3-(2-MethyliMidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)-, (1R,3R)-
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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol?
The IUPAC name of cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol (CID 91665635) is cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol?
The canonical SMILES for cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol is O[C@@H]1CCC[C@H](n2cnc3cnc4[nH]ccc4c32)C1.
What is the InChIKey of cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol?
The InChIKey is QMKAGLCRQDVJMP-VHSXEESVSA-N. The full InChI is InChI=1S/C14H16N4O/c19-10-3-1-2-9(6-10)18-8-17-12-7-16-14-11(13(12)18)4-5-15-14/h4-5,7-10,19H,1-3,6H2,(H,15,16)/t9-,10+/m0/s1.
What are the key properties of cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol?
cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol has a molecular weight of 256.31 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol is sourced from PubChem (CID 91665635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).