4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl]methyl]-2-ethyl-N-pyridin-2-ylbenzamide

C29H26N6O3 — CID 164916611

IUPAC4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl]methyl]-2-ethyl-N-pyridin-2-ylbenzamide
SMILESCCc1cc(CN2C(=O)c3cccnc3NC(=O)C2Cc2ccccn2)ccc1C(=O)Nc1ccccn1
InChIInChI=1S/C29H26N6O3/c1-2-20-16-19(11-12-22(20)27(36)33-25-10-4-6-14-31-25)18-35-24(17-21-8-3-5-13-30-21)28(37)34-26-23(29(35)38)9-7-15-32-26/h3-16,24H,2,17-18H2,1H3,(H,31,33,36)(H,32,34,37)
InChIKeyLTFJUYXJJXQYKG-UHFFFAOYSA-N
MW506.57 g/mol
LogP3.89
Rot. Bonds7

About 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl]methyl]-2-ethyl-N-pyridin-2-ylbenzamide

4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl]methyl]-2-ethyl-N-pyridin-2-ylbenzamide (PubChem CID 164916611) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl]methyl]-2-ethyl-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl]methyl]-2-ethyl-N-pyridin-2-ylbenzamide
PubChem CID164916611
Molecular FormulaC29H26N6O3
Molecular Weight506.57 g/mol
Exact Mass506.21
IUPAC Name4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl]methyl]-2-ethyl-N-pyridin-2-ylbenzamide
SMILESCCc1cc(CN2C(=O)c3cccnc3NC(=O)C2Cc2ccccn2)ccc1C(=O)Nc1ccccn1
InChIInChI=1S/C29H26N6O3/c1-2-20-16-19(11-12-22(20)27(36)33-25-10-4-6-14-31-25)18-35-24(17-21-8-3-5-13-30-21)28(37)34-26-23(29(35)38)9-7-15-32-26/h3-16,24H,2,17-18H2,1H3,(H,31,33,36)(H,32,34,37)
InChIKeyLTFJUYXJJXQYKG-UHFFFAOYSA-N
XLogP3.89
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl]methyl]-2-ethyl-N-pyridin-2-ylbenzamide 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 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl]methyl]-2-ethyl-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl]methyl]-2-ethyl-N-pyridin-2-ylbenzamide (CID 164916611) is 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl]methyl]-2-ethyl-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl]methyl]-2-ethyl-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl]methyl]-2-ethyl-N-pyridin-2-ylbenzamide is CCc1cc(CN2C(=O)c3cccnc3NC(=O)C2Cc2ccccn2)ccc1C(=O)Nc1ccccn1.
What is the InChIKey of 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl]methyl]-2-ethyl-N-pyridin-2-ylbenzamide?
The InChIKey is LTFJUYXJJXQYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3/c1-2-20-16-19(11-12-22(20)27(36)33-25-10-4-6-14-31-25)18-35-24(17-21-8-3-5-13-30-21)28(37)34-26-23(29(35)38)9-7-15-32-26/h3-16,24H,2,17-18H2,1H3,(H,31,33,36)(H,32,34,37).
What are the key properties of 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl]methyl]-2-ethyl-N-pyridin-2-ylbenzamide?
4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl]methyl]-2-ethyl-N-pyridin-2-ylbenzamide has a molecular weight of 506.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl]methyl]-2-ethyl-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 164916611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).