1,4-bis[[1-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane

C35H48N6O8 — CID 18408489

IUPAC1,4-bis[[1-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane
SMILESCOCn1nc(CN2CCCN(Cc3cc(-c4cc(OC)c(OC)c(OC)c4)n(COC)n3)CC2)cc1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C35H48N6O8/c1-42-22-40-28(24-14-30(44-3)34(48-7)31(15-24)45-4)18-26(36-40)20-38-10-9-11-39(13-12-38)21-27-19-29(41(37-27)23-43-2)25-16-32(46-5)35(49-8)33(17-25)47-6/h14-19H,9-13,20-23H2,1-8H3
InChIKeyMIPJWCHMHUJJHP-UHFFFAOYSA-N
MW680.80 g/mol
LogP4.38
Rot. Bonds16

About 1,4-bis[[1-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane

1,4-bis[[1-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane (PubChem CID 18408489) has the molecular formula C35H48N6O8 and a molecular weight of 680.80 g/mol. Its IUPAC name is 1,4-bis[[1-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis[[1-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane
PubChem CID18408489
Molecular FormulaC35H48N6O8
Molecular Weight680.80 g/mol
Exact Mass680.35
IUPAC Name1,4-bis[[1-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane
SMILESCOCn1nc(CN2CCCN(Cc3cc(-c4cc(OC)c(OC)c(OC)c4)n(COC)n3)CC2)cc1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C35H48N6O8/c1-42-22-40-28(24-14-30(44-3)34(48-7)31(15-24)45-4)18-26(36-40)20-38-10-9-11-39(13-12-38)21-27-19-29(41(37-27)23-43-2)25-16-32(46-5)35(49-8)33(17-25)47-6/h14-19H,9-13,20-23H2,1-8H3
InChIKeyMIPJWCHMHUJJHP-UHFFFAOYSA-N
XLogP4.38
TPSA115.96 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.80
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[[1-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane?
The IUPAC name of 1,4-bis[[1-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane (CID 18408489) is 1,4-bis[[1-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1,4-bis[[1-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1,4-bis[[1-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane is COCn1nc(CN2CCCN(Cc3cc(-c4cc(OC)c(OC)c(OC)c4)n(COC)n3)CC2)cc1-c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1,4-bis[[1-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane?
The InChIKey is MIPJWCHMHUJJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O8/c1-42-22-40-28(24-14-30(44-3)34(48-7)31(15-24)45-4)18-26(36-40)20-38-10-9-11-39(13-12-38)21-27-19-29(41(37-27)23-43-2)25-16-32(46-5)35(49-8)33(17-25)47-6/h14-19H,9-13,20-23H2,1-8H3.
What are the key properties of 1,4-bis[[1-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane?
1,4-bis[[1-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane has a molecular weight of 680.80 g/mol, XLogP of 4.38, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[[1-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 18408489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).