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

C28H34N2O3 — CID 155557482

IUPAC4,18-dimethoxy-N-(2-pyridin-2-ylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
SMILESCOc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccccn1)CCCC2
InChIInChI=1S/C28H34N2O3/c1-31-25-14-11-21-7-3-4-8-23(30-18-16-24-9-5-6-17-29-24)13-10-22-12-15-26(32-2)28(20-22)33-27(25)19-21/h5-6,9,11-12,14-15,17,19-20,23,30H,3-4,7-8,10,13,16,18H2,1-2H3
InChIKeyLUNYKMYXESFSBL-UHFFFAOYSA-N
MW446.59 g/mol
LogP5.75
Rot. Bonds6

About 4,18-dimethoxy-N-(2-pyridin-2-ylethyl)-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-pyridin-2-ylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine (PubChem CID 155557482) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 4,18-dimethoxy-N-(2-pyridin-2-ylethyl)-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-pyridin-2-ylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
PubChem CID155557482
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name4,18-dimethoxy-N-(2-pyridin-2-ylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
SMILESCOc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccccn1)CCCC2
InChIInChI=1S/C28H34N2O3/c1-31-25-14-11-21-7-3-4-8-23(30-18-16-24-9-5-6-17-29-24)13-10-22-12-15-26(32-2)28(20-22)33-27(25)19-21/h5-6,9,11-12,14-15,17,19-20,23,30H,3-4,7-8,10,13,16,18H2,1-2H3
InChIKeyLUNYKMYXESFSBL-UHFFFAOYSA-N
XLogP5.75
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,18-dimethoxy-N-(2-pyridin-2-ylethyl)-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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Related Compounds

N-[2-(2-fluorophenyl)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 155545680
4,18-dimethoxy-N-(3-phenylpropyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
CID 155543182
N-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine
CID 155555421
7-methoxy-N-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 115510244
4-N-(2-pyridin-2-ylethyl)cyclohexane-1,4-diamine
CID 79724278
N-cyclopentyl-N'-methyl-N'-(2-pyridin-2-ylethyl)propane-1,3-diamine
CID 62569303
N-(2-pyridin-2-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43193645
3-propan-2-yl-N-(2-pyridin-2-ylethyl)cyclobutan-1-amine
CID 103560787
1-pyridin-2-yl-N-(2-pyridin-2-ylethyl)piperidin-4-amine
CID 43761318
1-phenyl-N-(2-pyridin-2-ylethyl)piperidin-4-amine
CID 103775425
tert-butyl N-[4-(2-pyridin-2-ylethylamino)cyclohexyl]carbamate
CID 68885257
(1R)-1-cyclohexyl-N-(2-pyridin-2-ylethyl)ethanamine
CID 15206944

Frequently Asked Questions

What is the IUPAC name of 4,18-dimethoxy-N-(2-pyridin-2-ylethyl)-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-pyridin-2-ylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine (CID 155557482) is 4,18-dimethoxy-N-(2-pyridin-2-ylethyl)-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-pyridin-2-ylethyl)-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-pyridin-2-ylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine is COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccccn1)CCCC2.
What is the InChIKey of 4,18-dimethoxy-N-(2-pyridin-2-ylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine?
The InChIKey is LUNYKMYXESFSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-31-25-14-11-21-7-3-4-8-23(30-18-16-24-9-5-6-17-29-24)13-10-22-12-15-26(32-2)28(20-22)33-27(25)19-21/h5-6,9,11-12,14-15,17,19-20,23,30H,3-4,7-8,10,13,16,18H2,1-2H3.
What are the key properties of 4,18-dimethoxy-N-(2-pyridin-2-ylethyl)-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-pyridin-2-ylethyl)-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 446.59 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-dimethoxy-N-(2-pyridin-2-ylethyl)-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 155557482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).