1,4-bis[5-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-2-pyridinyl]-1,4-diazepane;methanesulfonic acid

C39H54N4O12S2 — CID 20634982

IUPAC1,4-bis[5-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-2-pyridinyl]-1,4-diazepane;methanesulfonic acid
SMILESCOc1cc(-c2ccc(N3CCCN(c4ccc(-c5cc(OC)c(OC(C)C)c(OC)c5)cn4)CC3)nc2)cc(OC)c1OC(C)C.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C37H46N4O6.2CH4O3S/c1-24(2)46-36-30(42-5)18-28(19-31(36)43-6)26-10-12-34(38-22-26)40-14-9-15-41(17-16-40)35-13-11-27(23-39-35)29-20-32(44-7)37(47-25(3)4)33(21-29)45-8;2*1-5(2,3)4/h10-13,18-25H,9,14-17H2,1-8H3;2*1H3,(H,2,3,4)
InChIKeyWZDWTAXHLVCXOX-UHFFFAOYSA-N
MW835.01 g/mol
LogP6.14
Rot. Bonds12

About 1,4-bis[5-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-2-pyridinyl]-1,4-diazepane;methanesulfonic acid

1,4-bis[5-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-2-pyridinyl]-1,4-diazepane;methanesulfonic acid (PubChem CID 20634982) has the molecular formula C39H54N4O12S2 and a molecular weight of 835.01 g/mol. Its IUPAC name is 1,4-bis[5-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-2-pyridinyl]-1,4-diazepane;methanesulfonic acid.

Molecular Properties

Compound Name1,4-bis[5-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-2-pyridinyl]-1,4-diazepane;methanesulfonic acid
PubChem CID20634982
Molecular FormulaC39H54N4O12S2
Molecular Weight835.01 g/mol
Exact Mass834.32
IUPAC Name1,4-bis[5-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-2-pyridinyl]-1,4-diazepane;methanesulfonic acid
SMILESCOc1cc(-c2ccc(N3CCCN(c4ccc(-c5cc(OC)c(OC(C)C)c(OC)c5)cn4)CC3)nc2)cc(OC)c1OC(C)C.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C37H46N4O6.2CH4O3S/c1-24(2)46-36-30(42-5)18-28(19-31(36)43-6)26-10-12-34(38-22-26)40-14-9-15-41(17-16-40)35-13-11-27(23-39-35)29-20-32(44-7)37(47-25(3)4)33(21-29)45-8;2*1-5(2,3)4/h10-13,18-25H,9,14-17H2,1-8H3;2*1H3,(H,2,3,4)
InChIKeyWZDWTAXHLVCXOX-UHFFFAOYSA-N
XLogP6.14
TPSA196.38 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.01
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[5-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-2-pyridinyl]-1,4-diazepane;methanesulfonic acid?
The IUPAC name of 1,4-bis[5-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-2-pyridinyl]-1,4-diazepane;methanesulfonic acid (CID 20634982) is 1,4-bis[5-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-2-pyridinyl]-1,4-diazepane;methanesulfonic acid.
What is the SMILES notation for 1,4-bis[5-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-2-pyridinyl]-1,4-diazepane;methanesulfonic acid?
The canonical SMILES for 1,4-bis[5-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-2-pyridinyl]-1,4-diazepane;methanesulfonic acid is COc1cc(-c2ccc(N3CCCN(c4ccc(-c5cc(OC)c(OC(C)C)c(OC)c5)cn4)CC3)nc2)cc(OC)c1OC(C)C.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 1,4-bis[5-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-2-pyridinyl]-1,4-diazepane;methanesulfonic acid?
The InChIKey is WZDWTAXHLVCXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O6.2CH4O3S/c1-24(2)46-36-30(42-5)18-28(19-31(36)43-6)26-10-12-34(38-22-26)40-14-9-15-41(17-16-40)35-13-11-27(23-39-35)29-20-32(44-7)37(47-25(3)4)33(21-29)45-8;2*1-5(2,3)4/h10-13,18-25H,9,14-17H2,1-8H3;2*1H3,(H,2,3,4).
What are the key properties of 1,4-bis[5-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-2-pyridinyl]-1,4-diazepane;methanesulfonic acid?
1,4-bis[5-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-2-pyridinyl]-1,4-diazepane;methanesulfonic acid has a molecular weight of 835.01 g/mol, XLogP of 6.14, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[5-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-2-pyridinyl]-1,4-diazepane;methanesulfonic acid is sourced from PubChem (CID 20634982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).