3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol

C38H52N2O2 — CID 46217517

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1c(CN2CCC3CCCCC32)cc2c(c1-c1c(O)c(CN3CCC4CCCCC43)cc3c1CCCC3)CCCC2
InChIInChI=1S/C38H52N2O2/c41-37-29(23-39-19-17-25-9-3-7-15-33(25)39)21-27-11-1-5-13-31(27)35(37)36-32-14-6-2-12-28(32)22-30(38(36)42)24-40-20-18-26-10-4-8-16-34(26)40/h21-22,25-26,33-34,41-42H,1-20,23-24H2
InChIKeyMZUJNBIXYRRNHQ-UHFFFAOYSA-N
MW568.85 g/mol
LogP8.05
Rot. Bonds5

About 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 46217517) has the molecular formula C38H52N2O2 and a molecular weight of 568.85 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID46217517
Molecular FormulaC38H52N2O2
Molecular Weight568.85 g/mol
Exact Mass568.40
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1c(CN2CCC3CCCCC32)cc2c(c1-c1c(O)c(CN3CCC4CCCCC43)cc3c1CCCC3)CCCC2
InChIInChI=1S/C38H52N2O2/c41-37-29(23-39-19-17-25-9-3-7-15-33(25)39)21-27-11-1-5-13-31(27)35(37)36-32-14-6-2-12-28(32)22-30(38(36)42)24-40-20-18-26-10-4-8-16-34(26)40/h21-22,25-26,33-34,41-42H,1-20,23-24H2
InChIKeyMZUJNBIXYRRNHQ-UHFFFAOYSA-N
XLogP8.05
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.85
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 46217517) is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol is Oc1c(CN2CCC3CCCCC32)cc2c(c1-c1c(O)c(CN3CCC4CCCCC43)cc3c1CCCC3)CCCC2.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is MZUJNBIXYRRNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N2O2/c41-37-29(23-39-19-17-25-9-3-7-15-33(25)39)21-27-11-1-5-13-31(27)35(37)36-32-14-6-2-12-28(32)22-30(38(36)42)24-40-20-18-26-10-4-8-16-34(26)40/h21-22,25-26,33-34,41-42H,1-20,23-24H2.
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol?
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 568.85 g/mol, XLogP of 8.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 46217517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).