N-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine

C25H27N3O5 — CID 110068033

IUPACN-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine
SMILESCOc1cc(CN/C2=N\CCOCCOc3ccccc3Oc3ncccc32)cc(OC)c1
InChIInChI=1S/C25H27N3O5/c1-29-19-14-18(15-20(16-19)30-2)17-28-24-21-6-5-9-27-25(21)33-23-8-4-3-7-22(23)32-13-12-31-11-10-26-24/h3-9,14-16H,10-13,17H2,1-2H3,(H,26,28)
InChIKeyLAWGESSTNDJANV-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.84
Rot. Bonds4

About N-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine

N-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine (PubChem CID 110068033) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine
PubChem CID110068033
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine
SMILESCOc1cc(CN/C2=N\CCOCCOc3ccccc3Oc3ncccc32)cc(OC)c1
InChIInChI=1S/C25H27N3O5/c1-29-19-14-18(15-20(16-19)30-2)17-28-24-21-6-5-9-27-25(21)33-23-8-4-3-7-22(23)32-13-12-31-11-10-26-24/h3-9,14-16H,10-13,17H2,1-2H3,(H,26,28)
InChIKeyLAWGESSTNDJANV-UHFFFAOYSA-N
XLogP3.84
TPSA83.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine (CID 110068033) is N-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine is COc1cc(CN/C2=N\CCOCCOc3ccccc3Oc3ncccc32)cc(OC)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine?
The InChIKey is LAWGESSTNDJANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-29-19-14-18(15-20(16-19)30-2)17-28-24-21-6-5-9-27-25(21)33-23-8-4-3-7-22(23)32-13-12-31-11-10-26-24/h3-9,14-16H,10-13,17H2,1-2H3,(H,26,28).
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine?
N-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine has a molecular weight of 449.51 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine is sourced from PubChem (CID 110068033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).