N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid

C68H92N8O8 — CID 165026099

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid
SMILESCCN(c1ccc2c(c1)CN(c1cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c1)C2)C1CCOCC1.CCN(c1ccc2c(c1)CN(c1cc(C(=O)O)c(C)c(N(CC)C3CCOCC3)c1)C2)C1CCOCC1
InChIInChI=1S/C38H51N5O4.C30H41N3O4/c1-6-42(30-10-14-46-15-11-30)32-9-8-28-23-41(24-29(28)19-32)33-20-34(37(44)39-22-35-25(3)18-26(4)40-38(35)45)27(5)36(21-33)43(7-2)31-12-16-47-17-13-31;1-4-32(24-8-12-36-13-9-24)26-7-6-22-19-31(20-23(22)16-26)27-17-28(30(34)35)21(3)29(18-27)33(5-2)25-10-14-37-15-11-25/h8-9,18-21,30-31H,6-7,10-17,22-24H2,1-5H3,(H,39,44)(H,40,45);6-7,16-18,24-25H,4-5,8-15,19-20H2,1-3H3,(H,34,35)
InChIKeyLXFUHZBJIHOAGY-UHFFFAOYSA-N
MW1149.53 g/mol
LogP10.98
Rot. Bonds18

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid (PubChem CID 165026099) has the molecular formula C68H92N8O8 and a molecular weight of 1149.53 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid
PubChem CID165026099
Molecular FormulaC68H92N8O8
Molecular Weight1149.53 g/mol
Exact Mass1148.70
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid
SMILESCCN(c1ccc2c(c1)CN(c1cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c1)C2)C1CCOCC1.CCN(c1ccc2c(c1)CN(c1cc(C(=O)O)c(C)c(N(CC)C3CCOCC3)c1)C2)C1CCOCC1
InChIInChI=1S/C38H51N5O4.C30H41N3O4/c1-6-42(30-10-14-46-15-11-30)32-9-8-28-23-41(24-29(28)19-32)33-20-34(37(44)39-22-35-25(3)18-26(4)40-38(35)45)27(5)36(21-33)43(7-2)31-12-16-47-17-13-31;1-4-32(24-8-12-36-13-9-24)26-7-6-22-19-31(20-23(22)16-26)27-17-28(30(34)35)21(3)29(18-27)33(5-2)25-10-14-37-15-11-25/h8-9,18-21,30-31H,6-7,10-17,22-24H2,1-5H3,(H,39,44)(H,40,45);6-7,16-18,24-25H,4-5,8-15,19-20H2,1-3H3,(H,34,35)
InChIKeyLXFUHZBJIHOAGY-UHFFFAOYSA-N
XLogP10.98
TPSA155.62 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.53
LogP ≤ 510.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid 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

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(4-methylphenyl)benzamide
CID 70872858
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-propan-2-ylbenzamide
CID 90151374
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]-2-methylbenzamide
CID 135179319
3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-(4-methylpiperazin-1-yl)anilino]pyrrolidine-1-carboxylic acid
CID 146236142
4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid
CID 90101421
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(4-ethylphenyl)-2-methylbenzamide
CID 70904687
5-azido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 90150961
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(3-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzamide
CID 155164742
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethenyl-3-[ethyl-[4-[methyl(oxan-4-yl)amino]cyclohexyl]amino]-2-methylbenzamide
CID 121380968
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide
CID 158871601
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(prop-2-enoylamino)phenyl]benzamide
CID 175321045
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-2-methylbenzamide
CID 70874912

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid (CID 165026099) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid is CCN(c1ccc2c(c1)CN(c1cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c1)C2)C1CCOCC1.CCN(c1ccc2c(c1)CN(c1cc(C(=O)O)c(C)c(N(CC)C3CCOCC3)c1)C2)C1CCOCC1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid?
The InChIKey is LXFUHZBJIHOAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O4.C30H41N3O4/c1-6-42(30-10-14-46-15-11-30)32-9-8-28-23-41(24-29(28)19-32)33-20-34(37(44)39-22-35-25(3)18-26(4)40-38(35)45)27(5)36(21-33)43(7-2)31-12-16-47-17-13-31;1-4-32(24-8-12-36-13-9-24)26-7-6-22-19-31(20-23(22)16-26)27-17-28(30(34)35)21(3)29(18-27)33(5-2)25-10-14-37-15-11-25/h8-9,18-21,30-31H,6-7,10-17,22-24H2,1-5H3,(H,39,44)(H,40,45);6-7,16-18,24-25H,4-5,8-15,19-20H2,1-3H3,(H,34,35).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid has a molecular weight of 1149.53 g/mol, XLogP of 10.98, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 165026099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).