3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide

C28H28N6O4 — CID 18697757

IUPAC3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide
SMILESCOc1ccc(Cn2nnc3c(=O)[nH]c4cc(CCC(=O)NCC5=CC=CCN5C)ccc4c(=O)c32)cc1
InChIInChI=1S/C28H28N6O4/c1-33-14-4-3-5-20(33)16-29-24(35)13-9-18-8-12-22-23(15-18)30-28(37)25-26(27(22)36)34(32-31-25)17-19-6-10-21(38-2)11-7-19/h3-8,10-12,15H,9,13-14,16-17H2,1-2H3,(H,29,35)(H,30,37)
InChIKeyROGYGACIHQTLGN-UHFFFAOYSA-N
MW512.57 g/mol
LogP2.12
Rot. Bonds8

About 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide

3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide (PubChem CID 18697757) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide
PubChem CID18697757
Molecular FormulaC28H28N6O4
Molecular Weight512.57 g/mol
Exact Mass512.22
IUPAC Name3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide
SMILESCOc1ccc(Cn2nnc3c(=O)[nH]c4cc(CCC(=O)NCC5=CC=CCN5C)ccc4c(=O)c32)cc1
InChIInChI=1S/C28H28N6O4/c1-33-14-4-3-5-20(33)16-29-24(35)13-9-18-8-12-22-23(15-18)30-28(37)25-26(27(22)36)34(32-31-25)17-19-6-10-21(38-2)11-7-19/h3-8,10-12,15H,9,13-14,16-17H2,1-2H3,(H,29,35)(H,30,37)
InChIKeyROGYGACIHQTLGN-UHFFFAOYSA-N
XLogP2.12
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide?
The IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide (CID 18697757) is 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide.
What is the SMILES notation for 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide?
The canonical SMILES for 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide is COc1ccc(Cn2nnc3c(=O)[nH]c4cc(CCC(=O)NCC5=CC=CCN5C)ccc4c(=O)c32)cc1.
What is the InChIKey of 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide?
The InChIKey is ROGYGACIHQTLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-33-14-4-3-5-20(33)16-29-24(35)13-9-18-8-12-22-23(15-18)30-28(37)25-26(27(22)36)34(32-31-25)17-19-6-10-21(38-2)11-7-19/h3-8,10-12,15H,9,13-14,16-17H2,1-2H3,(H,29,35)(H,30,37).
What are the key properties of 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide?
3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide has a molecular weight of 512.57 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide is sourced from PubChem (CID 18697757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).