N-[2-[3-amino-2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-4-yl]ethyl]-2-(4-cyclopentyloxy-3-methoxyphenyl)acetamide

C37H42N4O3 — CID 154449803

IUPACN-[2-[3-amino-2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-4-yl]ethyl]-2-(4-cyclopentyloxy-3-methoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)NCCc2c(N)c(C)nc3c2c2ccccc2n3-c2c(C)cc(C)cc2C)ccc1OC1CCCC1
InChIInChI=1S/C37H42N4O3/c1-22-18-23(2)36(24(3)19-22)41-30-13-9-8-12-28(30)34-29(35(38)25(4)40-37(34)41)16-17-39-33(42)21-26-14-15-31(32(20-26)43-5)44-27-10-6-7-11-27/h8-9,12-15,18-20,27H,6-7,10-11,16-17,21,38H2,1-5H3,(H,39,42)
InChIKeyXTWSEPIYDXMSCE-UHFFFAOYSA-N
MW590.77 g/mol
LogP7.23
Rot. Bonds9

About N-[2-[3-amino-2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-4-yl]ethyl]-2-(4-cyclopentyloxy-3-methoxyphenyl)acetamide

N-[2-[3-amino-2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-4-yl]ethyl]-2-(4-cyclopentyloxy-3-methoxyphenyl)acetamide (PubChem CID 154449803) has the molecular formula C37H42N4O3 and a molecular weight of 590.77 g/mol. Its IUPAC name is N-[2-[3-amino-2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-4-yl]ethyl]-2-(4-cyclopentyloxy-3-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[3-amino-2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-4-yl]ethyl]-2-(4-cyclopentyloxy-3-methoxyphenyl)acetamide
PubChem CID154449803
Molecular FormulaC37H42N4O3
Molecular Weight590.77 g/mol
Exact Mass590.33
IUPAC NameN-[2-[3-amino-2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-4-yl]ethyl]-2-(4-cyclopentyloxy-3-methoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)NCCc2c(N)c(C)nc3c2c2ccccc2n3-c2c(C)cc(C)cc2C)ccc1OC1CCCC1
InChIInChI=1S/C37H42N4O3/c1-22-18-23(2)36(24(3)19-22)41-30-13-9-8-12-28(30)34-29(35(38)25(4)40-37(34)41)16-17-39-33(42)21-26-14-15-31(32(20-26)43-5)44-27-10-6-7-11-27/h8-9,12-15,18-20,27H,6-7,10-11,16-17,21,38H2,1-5H3,(H,39,42)
InChIKeyXTWSEPIYDXMSCE-UHFFFAOYSA-N
XLogP7.23
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[3-amino-2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-4-yl]ethyl]-2-(4-cyclopentyloxy-3-methoxyphenyl)acetamide 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 N-[2-[3-amino-2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-4-yl]ethyl]-2-(4-cyclopentyloxy-3-methoxyphenyl)acetamide?
The IUPAC name of N-[2-[3-amino-2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-4-yl]ethyl]-2-(4-cyclopentyloxy-3-methoxyphenyl)acetamide (CID 154449803) is N-[2-[3-amino-2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-4-yl]ethyl]-2-(4-cyclopentyloxy-3-methoxyphenyl)acetamide.
What is the SMILES notation for N-[2-[3-amino-2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-4-yl]ethyl]-2-(4-cyclopentyloxy-3-methoxyphenyl)acetamide?
The canonical SMILES for N-[2-[3-amino-2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-4-yl]ethyl]-2-(4-cyclopentyloxy-3-methoxyphenyl)acetamide is COc1cc(CC(=O)NCCc2c(N)c(C)nc3c2c2ccccc2n3-c2c(C)cc(C)cc2C)ccc1OC1CCCC1.
What is the InChIKey of N-[2-[3-amino-2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-4-yl]ethyl]-2-(4-cyclopentyloxy-3-methoxyphenyl)acetamide?
The InChIKey is XTWSEPIYDXMSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O3/c1-22-18-23(2)36(24(3)19-22)41-30-13-9-8-12-28(30)34-29(35(38)25(4)40-37(34)41)16-17-39-33(42)21-26-14-15-31(32(20-26)43-5)44-27-10-6-7-11-27/h8-9,12-15,18-20,27H,6-7,10-11,16-17,21,38H2,1-5H3,(H,39,42).
What are the key properties of N-[2-[3-amino-2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-4-yl]ethyl]-2-(4-cyclopentyloxy-3-methoxyphenyl)acetamide?
N-[2-[3-amino-2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-4-yl]ethyl]-2-(4-cyclopentyloxy-3-methoxyphenyl)acetamide has a molecular weight of 590.77 g/mol, XLogP of 7.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-amino-2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-4-yl]ethyl]-2-(4-cyclopentyloxy-3-methoxyphenyl)acetamide is sourced from PubChem (CID 154449803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).