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

C30H34N4O4S — CID 66960860

IUPAC1-ethyl-3,3,5-trimethyl-7-[[(3-methylthiophen-2-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4occc4c3=O)Cc3sccc3C)ccc21
InChIInChI=1S/C30H34N4O4S/c1-6-34-23-8-7-21(17-24(23)31(5)28(36)30(3,4)29(34)37)18-32(19-26-20(2)11-16-39-26)13-14-33-12-9-25-22(27(33)35)10-15-38-25/h7-12,15-17H,6,13-14,18-19H2,1-5H3
InChIKeyPQUUFCHQOWKVHI-UHFFFAOYSA-N
MW546.69 g/mol
LogP5.02
Rot. Bonds8

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

1-ethyl-3,3,5-trimethyl-7-[[(3-methylthiophen-2-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1,5-benzodiazepine-2,4-dione (PubChem CID 66960860) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[[(3-methylthiophen-2-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[[(3-methylthiophen-2-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1,5-benzodiazepine-2,4-dione
PubChem CID66960860
Molecular FormulaC30H34N4O4S
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[[(3-methylthiophen-2-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4occc4c3=O)Cc3sccc3C)ccc21
InChIInChI=1S/C30H34N4O4S/c1-6-34-23-8-7-21(17-24(23)31(5)28(36)30(3,4)29(34)37)18-32(19-26-20(2)11-16-39-26)13-14-33-12-9-25-22(27(33)35)10-15-38-25/h7-12,15-17H,6,13-14,18-19H2,1-5H3
InChIKeyPQUUFCHQOWKVHI-UHFFFAOYSA-N
XLogP5.02
TPSA79.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-ethyl-3,3,5-trimethyl-7-[[(3-methylthiophen-2-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1,5-benzodiazepine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[[(3-methylthiophen-2-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[[(3-methylthiophen-2-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1,5-benzodiazepine-2,4-dione (CID 66960860) is 1-ethyl-3,3,5-trimethyl-7-[[(3-methylthiophen-2-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[[(3-methylthiophen-2-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[[(3-methylthiophen-2-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4occc4c3=O)Cc3sccc3C)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[[(3-methylthiophen-2-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1,5-benzodiazepine-2,4-dione?
The InChIKey is PQUUFCHQOWKVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-6-34-23-8-7-21(17-24(23)31(5)28(36)30(3,4)29(34)37)18-32(19-26-20(2)11-16-39-26)13-14-33-12-9-25-22(27(33)35)10-15-38-25/h7-12,15-17H,6,13-14,18-19H2,1-5H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[[(3-methylthiophen-2-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1,5-benzodiazepine-2,4-dione?
1-ethyl-3,3,5-trimethyl-7-[[(3-methylthiophen-2-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1,5-benzodiazepine-2,4-dione has a molecular weight of 546.69 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,5-trimethyl-7-[[(3-methylthiophen-2-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 66960860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).