4,18-dimethoxy-N-(2-phenylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine

C29H35NO3 — CID 71734288

IUPAC4,18-dimethoxy-N-(2-phenylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
SMILESCOc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccccc1)CCCC2
InChIInChI=1S/C29H35NO3/c1-31-26-16-13-23-10-6-7-11-25(30-19-18-22-8-4-3-5-9-22)15-12-24-14-17-27(32-2)29(21-24)33-28(26)20-23/h3-5,8-9,13-14,16-17,20-21,25,30H,6-7,10-12,15,18-19H2,1-2H3
InChIKeyBRACGZWNUAXUGE-UHFFFAOYSA-N
MW445.60 g/mol
LogP6.36
Rot. Bonds6

About 4,18-dimethoxy-N-(2-phenylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine

4,18-dimethoxy-N-(2-phenylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine (PubChem CID 71734288) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 4,18-dimethoxy-N-(2-phenylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine.

Molecular Properties

Compound Name4,18-dimethoxy-N-(2-phenylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
PubChem CID71734288
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name4,18-dimethoxy-N-(2-phenylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
SMILESCOc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccccc1)CCCC2
InChIInChI=1S/C29H35NO3/c1-31-26-16-13-23-10-6-7-11-25(30-19-18-22-8-4-3-5-9-22)15-12-24-14-17-27(32-2)29(21-24)33-28(26)20-23/h3-5,8-9,13-14,16-17,20-21,25,30H,6-7,10-12,15,18-19H2,1-2H3
InChIKeyBRACGZWNUAXUGE-UHFFFAOYSA-N
XLogP6.36
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,18-dimethoxy-N-(2-phenylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,18-dimethoxy-N-(2-phenylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine?
The IUPAC name of 4,18-dimethoxy-N-(2-phenylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine (CID 71734288) is 4,18-dimethoxy-N-(2-phenylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine.
What is the SMILES notation for 4,18-dimethoxy-N-(2-phenylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine?
The canonical SMILES for 4,18-dimethoxy-N-(2-phenylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine is COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccccc1)CCCC2.
What is the InChIKey of 4,18-dimethoxy-N-(2-phenylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine?
The InChIKey is BRACGZWNUAXUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c1-31-26-16-13-23-10-6-7-11-25(30-19-18-22-8-4-3-5-9-22)15-12-24-14-17-27(32-2)29(21-24)33-28(26)20-23/h3-5,8-9,13-14,16-17,20-21,25,30H,6-7,10-12,15,18-19H2,1-2H3.
What are the key properties of 4,18-dimethoxy-N-(2-phenylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine?
4,18-dimethoxy-N-(2-phenylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine has a molecular weight of 445.60 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-dimethoxy-N-(2-phenylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine is sourced from PubChem (CID 71734288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).