8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C32H43N3O3 — CID 123173773

IUPAC8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESCC1C2CC(c3c2c(O)n(C[C@@H]2CCCC[C@H]2CN2CCC(n4ccc5ccccc54)CC2)c3O)C1CO
InChIInChI=1S/C32H43N3O3/c1-20-25-16-26(27(20)19-36)30-29(25)31(37)35(32(30)38)18-23-8-3-2-7-22(23)17-33-13-11-24(12-14-33)34-15-10-21-6-4-5-9-28(21)34/h4-6,9-10,15,20,22-27,36-38H,2-3,7-8,11-14,16-19H2,1H3/t20?,22-,23-,25?,26?,27?/m0/s1
InChIKeyMFDNTCGMJLPCJC-ZWYWHUQLSA-N
MW517.71 g/mol
LogP5.83
Rot. Bonds6

About 8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 123173773) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is 8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID123173773
Molecular FormulaC32H43N3O3
Molecular Weight517.71 g/mol
Exact Mass517.33
IUPAC Name8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESCC1C2CC(c3c2c(O)n(C[C@@H]2CCCC[C@H]2CN2CCC(n4ccc5ccccc54)CC2)c3O)C1CO
InChIInChI=1S/C32H43N3O3/c1-20-25-16-26(27(20)19-36)30-29(25)31(37)35(32(30)38)18-23-8-3-2-7-22(23)17-33-13-11-24(12-14-33)34-15-10-21-6-4-5-9-28(21)34/h4-6,9-10,15,20,22-27,36-38H,2-3,7-8,11-14,16-19H2,1H3/t20?,22-,23-,25?,26?,27?/m0/s1
InChIKeyMFDNTCGMJLPCJC-ZWYWHUQLSA-N
XLogP5.83
TPSA73.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of 8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 123173773) is 8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for 8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for 8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is CC1C2CC(c3c2c(O)n(C[C@@H]2CCCC[C@H]2CN2CCC(n4ccc5ccccc54)CC2)c3O)C1CO.
What is the InChIKey of 8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is MFDNTCGMJLPCJC-ZWYWHUQLSA-N. The full InChI is InChI=1S/C32H43N3O3/c1-20-25-16-26(27(20)19-36)30-29(25)31(37)35(32(30)38)18-23-8-3-2-7-22(23)17-33-13-11-24(12-14-33)34-15-10-21-6-4-5-9-28(21)34/h4-6,9-10,15,20,22-27,36-38H,2-3,7-8,11-14,16-19H2,1H3/t20?,22-,23-,25?,26?,27?/m0/s1.
What are the key properties of 8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 517.71 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 123173773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).