1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride

C34H43Cl2N5O5 — CID 68673907

IUPAC1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCCN(CCn3ccc4occc4c3=O)Cc3cccnc3C)ccc21.Cl.Cl
InChIInChI=1S/C34H41N5O5.2ClH/c1-6-39-28-12-11-26(22-29(28)36(5)32(41)34(3,4)33(39)42)43-20-8-7-16-37(23-25-10-9-15-35-24(25)2)18-19-38-17-13-30-27(31(38)40)14-21-44-30;;/h9-15,17,21-22H,6-8,16,18-20,23H2,1-5H3;2*1H
InChIKeyPIYWUEQLQBXVSK-UHFFFAOYSA-N
MW672.65 g/mol
LogP5.86
Rot. Bonds12

About 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride

1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride (PubChem CID 68673907) has the molecular formula C34H43Cl2N5O5 and a molecular weight of 672.65 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
PubChem CID68673907
Molecular FormulaC34H43Cl2N5O5
Molecular Weight672.65 g/mol
Exact Mass671.26
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCCN(CCn3ccc4occc4c3=O)Cc3cccnc3C)ccc21.Cl.Cl
InChIInChI=1S/C34H41N5O5.2ClH/c1-6-39-28-12-11-26(22-29(28)36(5)32(41)34(3,4)33(39)42)43-20-8-7-16-37(23-25-10-9-15-35-24(25)2)18-19-38-17-13-30-27(31(38)40)14-21-44-30;;/h9-15,17,21-22H,6-8,16,18-20,23H2,1-5H3;2*1H
InChIKeyPIYWUEQLQBXVSK-UHFFFAOYSA-N
XLogP5.86
TPSA101.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.65
LogP ≤ 55.86
H-Bond Donors ≤ 50
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-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride (CID 68673907) is 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCCN(CCn3ccc4occc4c3=O)Cc3cccnc3C)ccc21.Cl.Cl.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The InChIKey is PIYWUEQLQBXVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O5.2ClH/c1-6-39-28-12-11-26(22-29(28)36(5)32(41)34(3,4)33(39)42)43-20-8-7-16-37(23-25-10-9-15-35-24(25)2)18-19-38-17-13-30-27(31(38)40)14-21-44-30;;/h9-15,17,21-22H,6-8,16,18-20,23H2,1-5H3;2*1H.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride has a molecular weight of 672.65 g/mol, XLogP of 5.86, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride is sourced from PubChem (CID 68673907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).