1-ethyl-7-[3-[[2-[2-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

C35H43N5O5 — CID 68673633

IUPAC1-ethyl-7-[3-[[2-[2-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnc(CCN4C(=O)CCc5cc(OC)ccc54)c3)ccc21
InChIInChI=1S/C35H43N5O5/c1-6-39-30-12-10-28(22-31(30)38(4)33(42)35(2,3)34(39)43)45-19-7-16-36-23-24-14-17-37-26(20-24)15-18-40-29-11-9-27(44-5)21-25(29)8-13-32(40)41/h9-12,14,17,20-22,36H,6-8,13,15-16,18-19,23H2,1-5H3
InChIKeyFGVUFAALRGEMLS-UHFFFAOYSA-N
MW613.76 g/mol
LogP4.53
Rot. Bonds12

About 1-ethyl-7-[3-[[2-[2-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

1-ethyl-7-[3-[[2-[2-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 68673633) has the molecular formula C35H43N5O5 and a molecular weight of 613.76 g/mol. Its IUPAC name is 1-ethyl-7-[3-[[2-[2-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-7-[3-[[2-[2-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID68673633
Molecular FormulaC35H43N5O5
Molecular Weight613.76 g/mol
Exact Mass613.33
IUPAC Name1-ethyl-7-[3-[[2-[2-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnc(CCN4C(=O)CCc5cc(OC)ccc54)c3)ccc21
InChIInChI=1S/C35H43N5O5/c1-6-39-30-12-10-28(22-31(30)38(4)33(42)35(2,3)34(39)43)45-19-7-16-36-23-24-14-17-37-26(20-24)15-18-40-29-11-9-27(44-5)21-25(29)8-13-32(40)41/h9-12,14,17,20-22,36H,6-8,13,15-16,18-19,23H2,1-5H3
InChIKeyFGVUFAALRGEMLS-UHFFFAOYSA-N
XLogP4.53
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.76
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-ethyl-7-[3-[[2-[2-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[3-[[2-[2-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-7-[3-[[2-[2-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 68673633) is 1-ethyl-7-[3-[[2-[2-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-7-[3-[[2-[2-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-7-[3-[[2-[2-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnc(CCN4C(=O)CCc5cc(OC)ccc54)c3)ccc21.
What is the InChIKey of 1-ethyl-7-[3-[[2-[2-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is FGVUFAALRGEMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O5/c1-6-39-30-12-10-28(22-31(30)38(4)33(42)35(2,3)34(39)43)45-19-7-16-36-23-24-14-17-37-26(20-24)15-18-40-29-11-9-27(44-5)21-25(29)8-13-32(40)41/h9-12,14,17,20-22,36H,6-8,13,15-16,18-19,23H2,1-5H3.
What are the key properties of 1-ethyl-7-[3-[[2-[2-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
1-ethyl-7-[3-[[2-[2-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 613.76 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[3-[[2-[2-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68673633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).