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

C31H39NO5 — CID 155555028

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
SMILESCOc1ccc(CCNC2CCCCc3ccc(OC)c(c3)Oc3cc(ccc3OC)CC2)cc1OC
InChIInChI=1S/C31H39NO5/c1-33-26-14-12-24(19-29(26)36-4)17-18-32-25-8-6-5-7-22-10-15-27(34-2)30(20-22)37-31-21-23(9-13-25)11-16-28(31)35-3/h10-12,14-16,19-21,25,32H,5-9,13,17-18H2,1-4H3
InChIKeyQZSNYQLWQPAZRL-UHFFFAOYSA-N
MW505.66 g/mol
LogP6.37
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine (PubChem CID 155555028) has the molecular formula C31H39NO5 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
PubChem CID155555028
Molecular FormulaC31H39NO5
Molecular Weight505.66 g/mol
Exact Mass505.28
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
SMILESCOc1ccc(CCNC2CCCCc3ccc(OC)c(c3)Oc3cc(ccc3OC)CC2)cc1OC
InChIInChI=1S/C31H39NO5/c1-33-26-14-12-24(19-29(26)36-4)17-18-32-25-8-6-5-7-22-10-15-27(34-2)30(20-22)37-31-21-23(9-13-25)11-16-28(31)35-3/h10-12,14-16,19-21,25,32H,5-9,13,17-18H2,1-4H3
InChIKeyQZSNYQLWQPAZRL-UHFFFAOYSA-N
XLogP6.37
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-4,18-dimethoxy-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 N-[2-(3,4-dimethoxyphenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine (CID 155555028) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4,18-dimethoxy-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 N-[2-(3,4-dimethoxyphenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine is COc1ccc(CCNC2CCCCc3ccc(OC)c(c3)Oc3cc(ccc3OC)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine?
The InChIKey is QZSNYQLWQPAZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO5/c1-33-26-14-12-24(19-29(26)36-4)17-18-32-25-8-6-5-7-22-10-15-27(34-2)30(20-22)37-31-21-23(9-13-25)11-16-28(31)35-3/h10-12,14-16,19-21,25,32H,5-9,13,17-18H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,18-dimethoxy-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 505.66 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4,18-dimethoxy-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 155555028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).