1,4-bis[5-(3,4-dimethoxy-5-phenylmethoxyphenyl)-2-pyridinyl]-1,4-diazepane

C45H46N4O6 — CID 20634961

IUPAC1,4-bis[5-(3,4-dimethoxy-5-phenylmethoxyphenyl)-2-pyridinyl]-1,4-diazepane
SMILESCOc1cc(-c2ccc(N3CCCN(c4ccc(-c5cc(OC)c(OC)c(OCc6ccccc6)c5)cn4)CC3)nc2)cc(OCc2ccccc2)c1OC
InChIInChI=1S/C45H46N4O6/c1-50-38-24-36(26-40(44(38)52-3)54-30-32-12-7-5-8-13-32)34-16-18-42(46-28-34)48-20-11-21-49(23-22-48)43-19-17-35(29-47-43)37-25-39(51-2)45(53-4)41(27-37)55-31-33-14-9-6-10-15-33/h5-10,12-19,24-29H,11,20-23,30-31H2,1-4H3
InChIKeyRGNBGIXZKIFPBR-UHFFFAOYSA-N
MW738.89 g/mol
LogP8.72
Rot. Bonds14

About 1,4-bis[5-(3,4-dimethoxy-5-phenylmethoxyphenyl)-2-pyridinyl]-1,4-diazepane

1,4-bis[5-(3,4-dimethoxy-5-phenylmethoxyphenyl)-2-pyridinyl]-1,4-diazepane (PubChem CID 20634961) has the molecular formula C45H46N4O6 and a molecular weight of 738.89 g/mol. Its IUPAC name is 1,4-bis[5-(3,4-dimethoxy-5-phenylmethoxyphenyl)-2-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis[5-(3,4-dimethoxy-5-phenylmethoxyphenyl)-2-pyridinyl]-1,4-diazepane
PubChem CID20634961
Molecular FormulaC45H46N4O6
Molecular Weight738.89 g/mol
Exact Mass738.34
IUPAC Name1,4-bis[5-(3,4-dimethoxy-5-phenylmethoxyphenyl)-2-pyridinyl]-1,4-diazepane
SMILESCOc1cc(-c2ccc(N3CCCN(c4ccc(-c5cc(OC)c(OC)c(OCc6ccccc6)c5)cn4)CC3)nc2)cc(OCc2ccccc2)c1OC
InChIInChI=1S/C45H46N4O6/c1-50-38-24-36(26-40(44(38)52-3)54-30-32-12-7-5-8-13-32)34-16-18-42(46-28-34)48-20-11-21-49(23-22-48)43-19-17-35(29-47-43)37-25-39(51-2)45(53-4)41(27-37)55-31-33-14-9-6-10-15-33/h5-10,12-19,24-29H,11,20-23,30-31H2,1-4H3
InChIKeyRGNBGIXZKIFPBR-UHFFFAOYSA-N
XLogP8.72
TPSA87.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[5-(3,4-dimethoxy-5-phenylmethoxyphenyl)-2-pyridinyl]-1,4-diazepane?
The IUPAC name of 1,4-bis[5-(3,4-dimethoxy-5-phenylmethoxyphenyl)-2-pyridinyl]-1,4-diazepane (CID 20634961) is 1,4-bis[5-(3,4-dimethoxy-5-phenylmethoxyphenyl)-2-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1,4-bis[5-(3,4-dimethoxy-5-phenylmethoxyphenyl)-2-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1,4-bis[5-(3,4-dimethoxy-5-phenylmethoxyphenyl)-2-pyridinyl]-1,4-diazepane is COc1cc(-c2ccc(N3CCCN(c4ccc(-c5cc(OC)c(OC)c(OCc6ccccc6)c5)cn4)CC3)nc2)cc(OCc2ccccc2)c1OC.
What is the InChIKey of 1,4-bis[5-(3,4-dimethoxy-5-phenylmethoxyphenyl)-2-pyridinyl]-1,4-diazepane?
The InChIKey is RGNBGIXZKIFPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N4O6/c1-50-38-24-36(26-40(44(38)52-3)54-30-32-12-7-5-8-13-32)34-16-18-42(46-28-34)48-20-11-21-49(23-22-48)43-19-17-35(29-47-43)37-25-39(51-2)45(53-4)41(27-37)55-31-33-14-9-6-10-15-33/h5-10,12-19,24-29H,11,20-23,30-31H2,1-4H3.
What are the key properties of 1,4-bis[5-(3,4-dimethoxy-5-phenylmethoxyphenyl)-2-pyridinyl]-1,4-diazepane?
1,4-bis[5-(3,4-dimethoxy-5-phenylmethoxyphenyl)-2-pyridinyl]-1,4-diazepane has a molecular weight of 738.89 g/mol, XLogP of 8.72, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[5-(3,4-dimethoxy-5-phenylmethoxyphenyl)-2-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 20634961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).