N-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C38H46N6O6 — CID 163014970

IUPACN-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C38H46N6O6/c1-7-22(2)34(38(47)43-18-15-24(16-19-43)37-42-41-32-10-8-9-17-44(32)37)40-29-14-12-26-27(21-30(29)46)28(39-23(3)45)13-11-25-20-31(48-4)35(49-5)36(50-6)33(25)26/h8-10,12,14,17,20-22,24,28,34H,7,11,13,15-16,18-19H2,1-6H3,(H,39,45)(H,40,46)
InChIKeyOOEGIHLWKCWVJU-UHFFFAOYSA-N
MW682.82 g/mol
LogP5.14
Rot. Bonds10

About N-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 163014970) has the molecular formula C38H46N6O6 and a molecular weight of 682.82 g/mol. Its IUPAC name is N-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID163014970
Molecular FormulaC38H46N6O6
Molecular Weight682.82 g/mol
Exact Mass682.35
IUPAC NameN-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C38H46N6O6/c1-7-22(2)34(38(47)43-18-15-24(16-19-43)37-42-41-32-10-8-9-17-44(32)37)40-29-14-12-26-27(21-30(29)46)28(39-23(3)45)13-11-25-20-31(48-4)35(49-5)36(50-6)33(25)26/h8-10,12,14,17,20-22,24,28,34H,7,11,13,15-16,18-19H2,1-6H3,(H,39,45)(H,40,46)
InChIKeyOOEGIHLWKCWVJU-UHFFFAOYSA-N
XLogP5.14
TPSA136.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid
CID 162957365
ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate
CID 163088476
N-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 163048008
N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 110207607
N-[(7R)-10-[[(2R,3S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxopentan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 124862304
N-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 124906546
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoic acid
CID 71827396
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 75492555
N-[1,2,3-trimethoxy-10-[[1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 163091307
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-cyclopropyl-3-methylpentanamide
CID 110210106
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(2-pyrazol-1-ylethyl)pentanamide
CID 110207041
1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 162911947

Frequently Asked Questions

What is the IUPAC name of N-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 163014970) is N-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCC(c2nnc3ccccn23)CC1.
What is the InChIKey of N-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is OOEGIHLWKCWVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O6/c1-7-22(2)34(38(47)43-18-15-24(16-19-43)37-42-41-32-10-8-9-17-44(32)37)40-29-14-12-26-27(21-30(29)46)28(39-23(3)45)13-11-25-20-31(48-4)35(49-5)36(50-6)33(25)26/h8-10,12,14,17,20-22,24,28,34H,7,11,13,15-16,18-19H2,1-6H3,(H,39,45)(H,40,46).
What are the key properties of N-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 682.82 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 163014970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).