(4S,6R)-9-methoxy-N,N-dipropyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine

C18H27NO2 — CID 10517560

IUPAC(4S,6R)-9-methoxy-N,N-dipropyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine
SMILESCCCN(CCC)[C@H]1Cc2c(OC)ccc3c2[C@@H](CO3)C1
InChIInChI=1S/C18H27NO2/c1-4-8-19(9-5-2)14-10-13-12-21-17-7-6-16(20-3)15(11-14)18(13)17/h6-7,13-14H,4-5,8-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyWBUWEGQYMKGXAI-ZIAGYGMSSA-N
MW289.42 g/mol
LogP3.61
Rot. Bonds6

About (4S,6R)-9-methoxy-N,N-dipropyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine

(4S,6R)-9-methoxy-N,N-dipropyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine (PubChem CID 10517560) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (4S,6R)-9-methoxy-N,N-dipropyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine.

Molecular Properties

Compound Name(4S,6R)-9-methoxy-N,N-dipropyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine
PubChem CID10517560
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(4S,6R)-9-methoxy-N,N-dipropyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine
SMILESCCCN(CCC)[C@H]1Cc2c(OC)ccc3c2[C@@H](CO3)C1
InChIInChI=1S/C18H27NO2/c1-4-8-19(9-5-2)14-10-13-12-21-17-7-6-16(20-3)15(11-14)18(13)17/h6-7,13-14H,4-5,8-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyWBUWEGQYMKGXAI-ZIAGYGMSSA-N
XLogP3.61
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-9-methoxy-N,N-dipropyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine?
The IUPAC name of (4S,6R)-9-methoxy-N,N-dipropyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine (CID 10517560) is (4S,6R)-9-methoxy-N,N-dipropyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine.
What is the SMILES notation for (4S,6R)-9-methoxy-N,N-dipropyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine?
The canonical SMILES for (4S,6R)-9-methoxy-N,N-dipropyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine is CCCN(CCC)[C@H]1Cc2c(OC)ccc3c2[C@@H](CO3)C1.
What is the InChIKey of (4S,6R)-9-methoxy-N,N-dipropyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine?
The InChIKey is WBUWEGQYMKGXAI-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-8-19(9-5-2)14-10-13-12-21-17-7-6-16(20-3)15(11-14)18(13)17/h6-7,13-14H,4-5,8-12H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of (4S,6R)-9-methoxy-N,N-dipropyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine?
(4S,6R)-9-methoxy-N,N-dipropyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine has a molecular weight of 289.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-9-methoxy-N,N-dipropyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine is sourced from PubChem (CID 10517560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).