methyl 4-[6-[[2-[5,7-dimethyl-6-(2-methyl-4-pyridinyl)cycloocta-1,5,7-trien-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate

C29H35N5O3 — CID 91578612

IUPACmethyl 4-[6-[[2-[5,7-dimethyl-6-(2-methyl-4-pyridinyl)cycloocta-1,5,7-trien-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(NC(=O)CC3=CCCC(C)=C(c4ccnc(C)c4)C(C)=C3)nc2)CC1
InChIInChI=1S/C29H35N5O3/c1-20-6-5-7-23(16-21(2)28(20)24-10-11-30-22(3)17-24)18-27(35)32-26-9-8-25(19-31-26)33-12-14-34(15-13-33)29(36)37-4/h7-11,16-17,19H,5-6,12-15,18H2,1-4H3,(H,31,32,35)
InChIKeyFXJCJQRNRSVOPC-UHFFFAOYSA-N
MW501.63 g/mol
LogP5.14
Rot. Bonds5

About methyl 4-[6-[[2-[5,7-dimethyl-6-(2-methyl-4-pyridinyl)cycloocta-1,5,7-trien-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate

methyl 4-[6-[[2-[5,7-dimethyl-6-(2-methyl-4-pyridinyl)cycloocta-1,5,7-trien-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 91578612) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is methyl 4-[6-[[2-[5,7-dimethyl-6-(2-methyl-4-pyridinyl)cycloocta-1,5,7-trien-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[[2-[5,7-dimethyl-6-(2-methyl-4-pyridinyl)cycloocta-1,5,7-trien-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID91578612
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Namemethyl 4-[6-[[2-[5,7-dimethyl-6-(2-methyl-4-pyridinyl)cycloocta-1,5,7-trien-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(NC(=O)CC3=CCCC(C)=C(c4ccnc(C)c4)C(C)=C3)nc2)CC1
InChIInChI=1S/C29H35N5O3/c1-20-6-5-7-23(16-21(2)28(20)24-10-11-30-22(3)17-24)18-27(35)32-26-9-8-25(19-31-26)33-12-14-34(15-13-33)29(36)37-4/h7-11,16-17,19H,5-6,12-15,18H2,1-4H3,(H,31,32,35)
InChIKeyFXJCJQRNRSVOPC-UHFFFAOYSA-N
XLogP5.14
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[6-[[2-[5,7-dimethyl-6-(2-methyl-4-pyridinyl)cycloocta-1,5,7-trien-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate 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

methyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 58447725
N-[5-[4-(2-ethylhydrazinyl)piperazin-1-yl]-2-pyridinyl]-2-[2-(2-methyl-4-pyridinyl)pyrimidin-5-yl]acetamide
CID 172833764
N-[5-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide
CID 58447754
2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[5-(3-oxopiperazin-1-yl)-2-pyridinyl]acetamide
CID 58447755
N-[5-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-pyridinyl]-2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetamide
CID 58447804
4-[6-[2-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 151627782
N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-methylpropanamide
CID 113026142
N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]acetamide
CID 46927436
ethyl 4-[6-[(4-methylbenzoyl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 113029292
2-[4,6-dimethyl-5-(2-methyl-4-pyridinyl)cyclohepta-1,4,6-trien-1-yl]-N-[6-methyl-4-[3-methyl-5-(2-oxopropyl)azepan-1-yl]cyclohepta-1,3,5-trien-1-yl]acetamide
CID 91606937
ethyl 4-[6-(ethylsulfonylamino)-3-pyridinyl]piperazine-1-carboxylate
CID 113029329
2-(3,4-dimethoxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-2-pyridinyl]acetamide
CID 113024851

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[2-[5,7-dimethyl-6-(2-methyl-4-pyridinyl)cycloocta-1,5,7-trien-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[6-[[2-[5,7-dimethyl-6-(2-methyl-4-pyridinyl)cycloocta-1,5,7-trien-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 91578612) is methyl 4-[6-[[2-[5,7-dimethyl-6-(2-methyl-4-pyridinyl)cycloocta-1,5,7-trien-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-[[2-[5,7-dimethyl-6-(2-methyl-4-pyridinyl)cycloocta-1,5,7-trien-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[6-[[2-[5,7-dimethyl-6-(2-methyl-4-pyridinyl)cycloocta-1,5,7-trien-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(NC(=O)CC3=CCCC(C)=C(c4ccnc(C)c4)C(C)=C3)nc2)CC1.
What is the InChIKey of methyl 4-[6-[[2-[5,7-dimethyl-6-(2-methyl-4-pyridinyl)cycloocta-1,5,7-trien-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is FXJCJQRNRSVOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-20-6-5-7-23(16-21(2)28(20)24-10-11-30-22(3)17-24)18-27(35)32-26-9-8-25(19-31-26)33-12-14-34(15-13-33)29(36)37-4/h7-11,16-17,19H,5-6,12-15,18H2,1-4H3,(H,31,32,35).
What are the key properties of methyl 4-[6-[[2-[5,7-dimethyl-6-(2-methyl-4-pyridinyl)cycloocta-1,5,7-trien-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
methyl 4-[6-[[2-[5,7-dimethyl-6-(2-methyl-4-pyridinyl)cycloocta-1,5,7-trien-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[[2-[5,7-dimethyl-6-(2-methyl-4-pyridinyl)cycloocta-1,5,7-trien-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 91578612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).