1-ethyl-3,3,5-trimethyl-7-[3-[[3-(7-oxothieno[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride

C32H39Cl2N5O4S — CID 68673482

IUPAC1-ethyl-3,3,5-trimethyl-7-[3-[[3-(7-oxothieno[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNC(CCn3ccc4ccsc4c3=O)c3ccncc3)ccc21.Cl.Cl
InChIInChI=1S/C32H37N5O4S.2ClH/c1-5-37-26-8-7-24(21-27(26)35(4)30(39)32(2,3)31(37)40)41-19-6-14-34-25(22-9-15-33-16-10-22)12-18-36-17-11-23-13-20-42-28(23)29(36)38;;/h7-11,13,15-17,20-21,25,34H,5-6,12,14,18-19H2,1-4H3;2*1H
InChIKeyAVGAQWKOTDBKBP-UHFFFAOYSA-N
MW660.67 g/mol
LogP5.85
Rot. Bonds11

About 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(7-oxothieno[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride

1-ethyl-3,3,5-trimethyl-7-[3-[[3-(7-oxothieno[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride (PubChem CID 68673482) has the molecular formula C32H39Cl2N5O4S and a molecular weight of 660.67 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(7-oxothieno[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[3-[[3-(7-oxothieno[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
PubChem CID68673482
Molecular FormulaC32H39Cl2N5O4S
Molecular Weight660.67 g/mol
Exact Mass659.21
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[3-[[3-(7-oxothieno[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNC(CCn3ccc4ccsc4c3=O)c3ccncc3)ccc21.Cl.Cl
InChIInChI=1S/C32H37N5O4S.2ClH/c1-5-37-26-8-7-24(21-27(26)35(4)30(39)32(2,3)31(37)40)41-19-6-14-34-25(22-9-15-33-16-10-22)12-18-36-17-11-23-13-20-42-28(23)29(36)38;;/h7-11,13,15-17,20-21,25,34H,5-6,12,14,18-19H2,1-4H3;2*1H
InChIKeyAVGAQWKOTDBKBP-UHFFFAOYSA-N
XLogP5.85
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.67
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(7-oxothieno[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(7-oxothieno[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride (CID 68673482) is 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(7-oxothieno[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(7-oxothieno[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(7-oxothieno[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNC(CCn3ccc4ccsc4c3=O)c3ccncc3)ccc21.Cl.Cl.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(7-oxothieno[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The InChIKey is AVGAQWKOTDBKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4S.2ClH/c1-5-37-26-8-7-24(21-27(26)35(4)30(39)32(2,3)31(37)40)41-19-6-14-34-25(22-9-15-33-16-10-22)12-18-36-17-11-23-13-20-42-28(23)29(36)38;;/h7-11,13,15-17,20-21,25,34H,5-6,12,14,18-19H2,1-4H3;2*1H.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(7-oxothieno[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
1-ethyl-3,3,5-trimethyl-7-[3-[[3-(7-oxothieno[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride has a molecular weight of 660.67 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(7-oxothieno[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride is sourced from PubChem (CID 68673482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).