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

C32H37N5O4 — CID 66959911

IUPAC1-ethyl-3,3,5-trimethyl-7-[2-[(3-methyl-2-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCN(CCn3ccc4occc4c3=O)Cc3ncccc3C)ccc21
InChIInChI=1S/C32H37N5O4/c1-6-37-26-10-9-23(20-27(26)34(5)30(39)32(3,4)31(37)40)11-15-35(21-25-22(2)8-7-14-33-25)17-18-36-16-12-28-24(29(36)38)13-19-41-28/h7-10,12-14,16,19-20H,6,11,15,17-18,21H2,1-5H3
InChIKeyXIXVGIRLSOTUAR-UHFFFAOYSA-N
MW555.68 g/mol
LogP4.40
Rot. Bonds9

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

1-ethyl-3,3,5-trimethyl-7-[2-[(3-methyl-2-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione (PubChem CID 66959911) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[2-[(3-methyl-2-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[2-[(3-methyl-2-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione
PubChem CID66959911
Molecular FormulaC32H37N5O4
Molecular Weight555.68 g/mol
Exact Mass555.28
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[2-[(3-methyl-2-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCN(CCn3ccc4occc4c3=O)Cc3ncccc3C)ccc21
InChIInChI=1S/C32H37N5O4/c1-6-37-26-10-9-23(20-27(26)34(5)30(39)32(3,4)31(37)40)11-15-35(21-25-22(2)8-7-14-33-25)17-18-36-16-12-28-24(29(36)38)13-19-41-28/h7-10,12-14,16,19-20H,6,11,15,17-18,21H2,1-5H3
InChIKeyXIXVGIRLSOTUAR-UHFFFAOYSA-N
XLogP4.40
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[2-[(3-methyl-2-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[2-[(3-methyl-2-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione (CID 66959911) is 1-ethyl-3,3,5-trimethyl-7-[2-[(3-methyl-2-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[2-[(3-methyl-2-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[2-[(3-methyl-2-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCN(CCn3ccc4occc4c3=O)Cc3ncccc3C)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[2-[(3-methyl-2-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione?
The InChIKey is XIXVGIRLSOTUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-6-37-26-10-9-23(20-27(26)34(5)30(39)32(3,4)31(37)40)11-15-35(21-25-22(2)8-7-14-33-25)17-18-36-16-12-28-24(29(36)38)13-19-41-28/h7-10,12-14,16,19-20H,6,11,15,17-18,21H2,1-5H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[2-[(3-methyl-2-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione?
1-ethyl-3,3,5-trimethyl-7-[2-[(3-methyl-2-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione has a molecular weight of 555.68 g/mol, XLogP of 4.40, 9 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-[2-[(3-methyl-2-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 66959911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).