(1S,5R)-9-cyclodecyl-7-indol-1-yl-3-oxa-9-azabicyclo[3.3.1]nonane

C25H36N2O — CID 90266733

IUPAC(1S,5R)-9-cyclodecyl-7-indol-1-yl-3-oxa-9-azabicyclo[3.3.1]nonane
SMILESc1ccc2c(c1)ccn2C1C[C@H]2COC[C@@H](C1)N2C1CCCCCCCCC1
InChIInChI=1S/C25H36N2O/c1-2-4-6-11-21(12-7-5-3-1)27-23-16-22(17-24(27)19-28-18-23)26-15-14-20-10-8-9-13-25(20)26/h8-10,13-15,21-24H,1-7,11-12,16-19H2/t22?,23-,24+
InChIKeyQFNFRSSZTBAUIN-CWAQXLGLSA-N
MW380.58 g/mol
LogP5.94
Rot. Bonds2

About (1S,5R)-9-cyclodecyl-7-indol-1-yl-3-oxa-9-azabicyclo[3.3.1]nonane

(1S,5R)-9-cyclodecyl-7-indol-1-yl-3-oxa-9-azabicyclo[3.3.1]nonane (PubChem CID 90266733) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is (1S,5R)-9-cyclodecyl-7-indol-1-yl-3-oxa-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5R)-9-cyclodecyl-7-indol-1-yl-3-oxa-9-azabicyclo[3.3.1]nonane
PubChem CID90266733
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Name(1S,5R)-9-cyclodecyl-7-indol-1-yl-3-oxa-9-azabicyclo[3.3.1]nonane
SMILESc1ccc2c(c1)ccn2C1C[C@H]2COC[C@@H](C1)N2C1CCCCCCCCC1
InChIInChI=1S/C25H36N2O/c1-2-4-6-11-21(12-7-5-3-1)27-23-16-22(17-24(27)19-28-18-23)26-15-14-20-10-8-9-13-25(20)26/h8-10,13-15,21-24H,1-7,11-12,16-19H2/t22?,23-,24+
InChIKeyQFNFRSSZTBAUIN-CWAQXLGLSA-N
XLogP5.94
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-cyclodecyl-7-indol-1-yl-3-oxa-9-azabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5R)-9-cyclodecyl-7-indol-1-yl-3-oxa-9-azabicyclo[3.3.1]nonane (CID 90266733) is (1S,5R)-9-cyclodecyl-7-indol-1-yl-3-oxa-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5R)-9-cyclodecyl-7-indol-1-yl-3-oxa-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5R)-9-cyclodecyl-7-indol-1-yl-3-oxa-9-azabicyclo[3.3.1]nonane is c1ccc2c(c1)ccn2C1C[C@H]2COC[C@@H](C1)N2C1CCCCCCCCC1.
What is the InChIKey of (1S,5R)-9-cyclodecyl-7-indol-1-yl-3-oxa-9-azabicyclo[3.3.1]nonane?
The InChIKey is QFNFRSSZTBAUIN-CWAQXLGLSA-N. The full InChI is InChI=1S/C25H36N2O/c1-2-4-6-11-21(12-7-5-3-1)27-23-16-22(17-24(27)19-28-18-23)26-15-14-20-10-8-9-13-25(20)26/h8-10,13-15,21-24H,1-7,11-12,16-19H2/t22?,23-,24+.
What are the key properties of (1S,5R)-9-cyclodecyl-7-indol-1-yl-3-oxa-9-azabicyclo[3.3.1]nonane?
(1S,5R)-9-cyclodecyl-7-indol-1-yl-3-oxa-9-azabicyclo[3.3.1]nonane has a molecular weight of 380.58 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-cyclodecyl-7-indol-1-yl-3-oxa-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 90266733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).