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

C29H30N6O4 — CID 18697894

IUPACN-[(1-ethyl-2H-pyridin-6-yl)methyl]-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanamide
SMILESCCN1CC=CC=C1CNC(=O)CCc1ccc2c(=O)c3c(nnn3Cc3ccc(OC)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C29H30N6O4/c1-3-34-15-5-4-6-21(34)17-30-25(36)14-10-19-9-13-23-24(16-19)31-29(38)26-27(28(23)37)35(33-32-26)18-20-7-11-22(39-2)12-8-20/h4-9,11-13,16H,3,10,14-15,17-18H2,1-2H3,(H,30,36)(H,31,38)
InChIKeyPTRMFCIMGBKKSR-UHFFFAOYSA-N
MW526.60 g/mol
LogP2.51
Rot. Bonds9

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

N-[(1-ethyl-2H-pyridin-6-yl)methyl]-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanamide (PubChem CID 18697894) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is N-[(1-ethyl-2H-pyridin-6-yl)methyl]-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanamide.

Molecular Properties

Compound NameN-[(1-ethyl-2H-pyridin-6-yl)methyl]-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanamide
PubChem CID18697894
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC NameN-[(1-ethyl-2H-pyridin-6-yl)methyl]-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanamide
SMILESCCN1CC=CC=C1CNC(=O)CCc1ccc2c(=O)c3c(nnn3Cc3ccc(OC)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C29H30N6O4/c1-3-34-15-5-4-6-21(34)17-30-25(36)14-10-19-9-13-23-24(16-19)31-29(38)26-27(28(23)37)35(33-32-26)18-20-7-11-22(39-2)12-8-20/h4-9,11-13,16H,3,10,14-15,17-18H2,1-2H3,(H,30,36)(H,31,38)
InChIKeyPTRMFCIMGBKKSR-UHFFFAOYSA-N
XLogP2.51
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide
CID 18697896
7-hydroxy-1-[(4-methoxyphenyl)methyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione
CID 18697770
1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione
CID 18697840
3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135719550
3-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 39089240
7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde
CID 18358913
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
N-[(3,4-dimethoxyphenyl)methyl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanamide
CID 53174760
2-(9H-carbazol-2-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 163300249
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 51047492
3-(4-methoxyphenyl)-N-(1,3-oxazol-4-ylmethyl)propanamide
CID 110718948
N-[(5-chloro-1H-indol-2-yl)methyl]-3-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 42288429

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-2H-pyridin-6-yl)methyl]-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanamide?
The IUPAC name of N-[(1-ethyl-2H-pyridin-6-yl)methyl]-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanamide (CID 18697894) is N-[(1-ethyl-2H-pyridin-6-yl)methyl]-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanamide.
What is the SMILES notation for N-[(1-ethyl-2H-pyridin-6-yl)methyl]-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanamide?
The canonical SMILES for N-[(1-ethyl-2H-pyridin-6-yl)methyl]-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanamide is CCN1CC=CC=C1CNC(=O)CCc1ccc2c(=O)c3c(nnn3Cc3ccc(OC)cc3)c(=O)[nH]c2c1.
What is the InChIKey of N-[(1-ethyl-2H-pyridin-6-yl)methyl]-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanamide?
The InChIKey is PTRMFCIMGBKKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-3-34-15-5-4-6-21(34)17-30-25(36)14-10-19-9-13-23-24(16-19)31-29(38)26-27(28(23)37)35(33-32-26)18-20-7-11-22(39-2)12-8-20/h4-9,11-13,16H,3,10,14-15,17-18H2,1-2H3,(H,30,36)(H,31,38).
What are the key properties of N-[(1-ethyl-2H-pyridin-6-yl)methyl]-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanamide?
N-[(1-ethyl-2H-pyridin-6-yl)methyl]-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanamide has a molecular weight of 526.60 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-2H-pyridin-6-yl)methyl]-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanamide is sourced from PubChem (CID 18697894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).