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

C30H37NO3 — CID 155543182

IUPAC4,18-dimethoxy-N-(3-phenylpropyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
SMILESCOc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCCc1ccccc1)CCCC2
InChIInChI=1S/C30H37NO3/c1-32-27-18-15-24-11-6-7-13-26(31-20-8-12-23-9-4-3-5-10-23)17-14-25-16-19-28(33-2)30(22-25)34-29(27)21-24/h3-5,9-10,15-16,18-19,21-22,26,31H,6-8,11-14,17,20H2,1-2H3
InChIKeySWDTWWKZDZDTCN-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.75
Rot. Bonds7

About 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

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 (PubChem CID 155543182) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,18-dimethoxy-N-(3-phenylpropyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
PubChem CID155543182
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Name4,18-dimethoxy-N-(3-phenylpropyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
SMILESCOc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCCc1ccccc1)CCCC2
InChIInChI=1S/C30H37NO3/c1-32-27-18-15-24-11-6-7-13-26(31-20-8-12-23-9-4-3-5-10-23)17-14-25-16-19-28(33-2)30(22-25)34-29(27)21-24/h3-5,9-10,15-16,18-19,21-22,26,31H,6-8,11-14,17,20H2,1-2H3
InChIKeySWDTWWKZDZDTCN-UHFFFAOYSA-N
XLogP6.75
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
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
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
N-(3-phenylpropyl)cyclododecanamine
CID 83958228
5-methoxy-N-(3-phenylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 24880718
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CID 15290860
N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 15061903
phenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate
CID 119040726
4-hexoxy-18-methoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-one
CID 71734388
N-cyclopentyl-N'-(2-methoxyphenyl)-N'-methylpropane-1,3-diamine
CID 62562030
N-[6-(3-fluoro-4-methoxyphenyl)hexyl]cyclopropanamine
CID 65306006
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CID 65308462

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCCc1ccccc1)CCCC2.
What is the InChIKey of 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?
The InChIKey is SWDTWWKZDZDTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3/c1-32-27-18-15-24-11-6-7-13-26(31-20-8-12-23-9-4-3-5-10-23)17-14-25-16-19-28(33-2)30(22-25)34-29(27)21-24/h3-5,9-10,15-16,18-19,21-22,26,31H,6-8,11-14,17,20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 459.63 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155543182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).