N-[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl-(pyridin-4-ylmethyl)amino]ethyl]-2-(2-methoxyphenyl)-N-methylacetamide

C35H45N5O5 — CID 68673396

IUPACN-[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl-(pyridin-4-ylmethyl)amino]ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCN(C)C(=O)Cc3ccccc3OC)Cc3ccncc3)ccc21
InChIInChI=1S/C35H45N5O5/c1-7-40-29-14-13-28(24-30(29)38(5)33(42)35(2,3)34(40)43)45-22-10-19-39(25-26-15-17-36-18-16-26)21-20-37(4)32(41)23-27-11-8-9-12-31(27)44-6/h8-9,11-18,24H,7,10,19-23,25H2,1-6H3
InChIKeyMXRPJJVETRVUNY-UHFFFAOYSA-N
MW615.78 g/mol
LogP4.42
Rot. Bonds14

About N-[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl-(pyridin-4-ylmethyl)amino]ethyl]-2-(2-methoxyphenyl)-N-methylacetamide

N-[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl-(pyridin-4-ylmethyl)amino]ethyl]-2-(2-methoxyphenyl)-N-methylacetamide (PubChem CID 68673396) has the molecular formula C35H45N5O5 and a molecular weight of 615.78 g/mol. Its IUPAC name is N-[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl-(pyridin-4-ylmethyl)amino]ethyl]-2-(2-methoxyphenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl-(pyridin-4-ylmethyl)amino]ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
PubChem CID68673396
Molecular FormulaC35H45N5O5
Molecular Weight615.78 g/mol
Exact Mass615.34
IUPAC NameN-[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl-(pyridin-4-ylmethyl)amino]ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCN(C)C(=O)Cc3ccccc3OC)Cc3ccncc3)ccc21
InChIInChI=1S/C35H45N5O5/c1-7-40-29-14-13-28(24-30(29)38(5)33(42)35(2,3)34(40)43)45-22-10-19-39(25-26-15-17-36-18-16-26)21-20-37(4)32(41)23-27-11-8-9-12-31(27)44-6/h8-9,11-18,24H,7,10,19-23,25H2,1-6H3
InChIKeyMXRPJJVETRVUNY-UHFFFAOYSA-N
XLogP4.42
TPSA95.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.78
LogP ≤ 54.42
H-Bond Donors ≤ 50
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 N-[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl-(pyridin-4-ylmethyl)amino]ethyl]-2-(2-methoxyphenyl)-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl-(pyridin-4-ylmethyl)amino]ethyl]-2-(2-methoxyphenyl)-N-methylacetamide?
The IUPAC name of N-[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl-(pyridin-4-ylmethyl)amino]ethyl]-2-(2-methoxyphenyl)-N-methylacetamide (CID 68673396) is N-[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl-(pyridin-4-ylmethyl)amino]ethyl]-2-(2-methoxyphenyl)-N-methylacetamide.
What is the SMILES notation for N-[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl-(pyridin-4-ylmethyl)amino]ethyl]-2-(2-methoxyphenyl)-N-methylacetamide?
The canonical SMILES for N-[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl-(pyridin-4-ylmethyl)amino]ethyl]-2-(2-methoxyphenyl)-N-methylacetamide is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCN(C)C(=O)Cc3ccccc3OC)Cc3ccncc3)ccc21.
What is the InChIKey of N-[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl-(pyridin-4-ylmethyl)amino]ethyl]-2-(2-methoxyphenyl)-N-methylacetamide?
The InChIKey is MXRPJJVETRVUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O5/c1-7-40-29-14-13-28(24-30(29)38(5)33(42)35(2,3)34(40)43)45-22-10-19-39(25-26-15-17-36-18-16-26)21-20-37(4)32(41)23-27-11-8-9-12-31(27)44-6/h8-9,11-18,24H,7,10,19-23,25H2,1-6H3.
What are the key properties of N-[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl-(pyridin-4-ylmethyl)amino]ethyl]-2-(2-methoxyphenyl)-N-methylacetamide?
N-[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl-(pyridin-4-ylmethyl)amino]ethyl]-2-(2-methoxyphenyl)-N-methylacetamide has a molecular weight of 615.78 g/mol, XLogP of 4.42, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl-(pyridin-4-ylmethyl)amino]ethyl]-2-(2-methoxyphenyl)-N-methylacetamide is sourced from PubChem (CID 68673396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).