(1R,2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]-2,3-dihydro-1H-inden-2-ol

C22H24N6O — CID 136980492

IUPAC(1R,2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESO[C@H]1Cc2ccccc2[C@H]1NC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1
InChIInChI=1S/C22H24N6O/c29-18-11-14-3-1-2-4-16(14)20(18)25-15-7-5-13(6-8-15)19-21-17-9-10-23-22(17)24-12-28(21)27-26-19/h1-4,9-10,12-13,15,18,20,23,25,29H,5-8,11H2/t13?,15?,18-,20+/m0/s1
InChIKeyAMBOJIFBTQQSPL-MMUCWKBASA-N
MW388.48 g/mol
LogP2.88
Rot. Bonds3

About (1R,2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]-2,3-dihydro-1H-inden-2-ol

(1R,2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 136980492) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is (1R,2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]-2,3-dihydro-1H-inden-2-ol
PubChem CID136980492
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name(1R,2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESO[C@H]1Cc2ccccc2[C@H]1NC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1
InChIInChI=1S/C22H24N6O/c29-18-11-14-3-1-2-4-16(14)20(18)25-15-7-5-13(6-8-15)19-21-17-9-10-23-22(17)24-12-28(21)27-26-19/h1-4,9-10,12-13,15,18,20,23,25,29H,5-8,11H2/t13?,15?,18-,20+/m0/s1
InChIKeyAMBOJIFBTQQSPL-MMUCWKBASA-N
XLogP2.88
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]-2,3-dihydro-1H-inden-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]-2,3-dihydro-1H-inden-2-ol (CID 136980492) is (1R,2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]-2,3-dihydro-1H-inden-2-ol is O[C@H]1Cc2ccccc2[C@H]1NC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1.
What is the InChIKey of (1R,2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is AMBOJIFBTQQSPL-MMUCWKBASA-N. The full InChI is InChI=1S/C22H24N6O/c29-18-11-14-3-1-2-4-16(14)20(18)25-15-7-5-13(6-8-15)19-21-17-9-10-23-22(17)24-12-28(21)27-26-19/h1-4,9-10,12-13,15,18,20,23,25,29H,5-8,11H2/t13?,15?,18-,20+/m0/s1.
What are the key properties of (1R,2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]-2,3-dihydro-1H-inden-2-ol?
(1R,2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 388.48 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 136980492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).