methyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate

C26H35N3O4 — CID 144527603

IUPACmethyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC3C5)C4)CC2)c1
InChIInChI=1S/C26H35N3O4/c1-33-25(32)21-4-2-3-18(10-21)17-28-5-7-29(8-6-28)24(31)16-27-23(30)15-26-13-19-9-20(14-26)12-22(26)11-19/h2-4,10,19-20,22H,5-9,11-17H2,1H3,(H,27,30)
InChIKeyGHBOGWISBAJQAL-UHFFFAOYSA-N
MW453.58 g/mol
LogP2.45
Rot. Bonds7

About methyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate

methyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate (PubChem CID 144527603) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is methyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate
PubChem CID144527603
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Namemethyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC3C5)C4)CC2)c1
InChIInChI=1S/C26H35N3O4/c1-33-25(32)21-4-2-3-18(10-21)17-28-5-7-29(8-6-28)24(31)16-27-23(30)15-26-13-19-9-20(14-26)12-22(26)11-19/h2-4,10,19-20,22H,5-9,11-17H2,1H3,(H,27,30)
InChIKeyGHBOGWISBAJQAL-UHFFFAOYSA-N
XLogP2.45
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
CID 59382052
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 55355829
2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide
CID 71262836
methyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate
CID 123192640
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
methyl N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]carbamate
CID 112993880
methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate
CID 8544540
N-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 17374929
2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 167802504
methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 109002062
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride
CID 120842629

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate (CID 144527603) is methyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC3C5)C4)CC2)c1.
What is the InChIKey of methyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is GHBOGWISBAJQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-33-25(32)21-4-2-3-18(10-21)17-28-5-7-29(8-6-28)24(31)16-27-23(30)15-26-13-19-9-20(14-26)12-22(26)11-19/h2-4,10,19-20,22H,5-9,11-17H2,1H3,(H,27,30).
What are the key properties of methyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate?
methyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 453.58 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 144527603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).