[4-(12-methyl-4,5,13-trioxatricyclo[12.3.1.13,16]nonadecan-8-yl)phenyl] 4-aminopiperidine-1-carboxylate

C29H44N2O5 — CID 146582123

IUPAC[4-(12-methyl-4,5,13-trioxatricyclo[12.3.1.13,16]nonadecan-8-yl)phenyl] 4-aminopiperidine-1-carboxylate
SMILESCC1CCCC(c2ccc(OC(=O)N3CCC(N)CC3)cc2)CCOOC2CC3CC(C2)CC(C3)O1
InChIInChI=1S/C29H44N2O5/c1-20-3-2-4-23(11-14-33-36-28-18-21-15-22(19-28)17-27(16-21)34-20)24-5-7-26(8-6-24)35-29(32)31-12-9-25(30)10-13-31/h5-8,20-23,25,27-28H,2-4,9-19,30H2,1H3
InChIKeyHEIAJWSACUNMTI-UHFFFAOYSA-N
MW500.68 g/mol
LogP5.57
Rot. Bonds2

About [4-(12-methyl-4,5,13-trioxatricyclo[12.3.1.13,16]nonadecan-8-yl)phenyl] 4-aminopiperidine-1-carboxylate

[4-(12-methyl-4,5,13-trioxatricyclo[12.3.1.13,16]nonadecan-8-yl)phenyl] 4-aminopiperidine-1-carboxylate (PubChem CID 146582123) has the molecular formula C29H44N2O5 and a molecular weight of 500.68 g/mol. Its IUPAC name is [4-(12-methyl-4,5,13-trioxatricyclo[12.3.1.13,16]nonadecan-8-yl)phenyl] 4-aminopiperidine-1-carboxylate.

Molecular Properties

Compound Name[4-(12-methyl-4,5,13-trioxatricyclo[12.3.1.13,16]nonadecan-8-yl)phenyl] 4-aminopiperidine-1-carboxylate
PubChem CID146582123
Molecular FormulaC29H44N2O5
Molecular Weight500.68 g/mol
Exact Mass500.33
IUPAC Name[4-(12-methyl-4,5,13-trioxatricyclo[12.3.1.13,16]nonadecan-8-yl)phenyl] 4-aminopiperidine-1-carboxylate
SMILESCC1CCCC(c2ccc(OC(=O)N3CCC(N)CC3)cc2)CCOOC2CC3CC(C2)CC(C3)O1
InChIInChI=1S/C29H44N2O5/c1-20-3-2-4-23(11-14-33-36-28-18-21-15-22(19-28)17-27(16-21)34-20)24-5-7-26(8-6-24)35-29(32)31-12-9-25(30)10-13-31/h5-8,20-23,25,27-28H,2-4,9-19,30H2,1H3
InChIKeyHEIAJWSACUNMTI-UHFFFAOYSA-N
XLogP5.57
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [4-(12-methyl-4,5,13-trioxatricyclo[12.3.1.13,16]nonadecan-8-yl)phenyl] 4-aminopiperidine-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

[4-[(3R)-3-[(7-methyl-3-bicyclo[3.3.1]nonanyl)peroxy]cyclohexyl]phenyl] piperazine-1-carboxylate
CID 137390035
(4-ethoxyphenyl) 4-aminopiperidine-1-carboxylate
CID 116819285
(4-phenoxyphenyl) 4-phenylpiperidine-1-carboxylate
CID 15225155
CID 167276426
CID 167276426
(4-aminopiperidin-1-yl)-(4-cyclohexylphenyl)methanone;hydrochloride
CID 119372876
(4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate
CID 116819452
phenyl 3-aminopyrrolidine-1-carboxylate
CID 62067214
(4-methoxycarbonylphenyl) 4-methylpiperidine-1-carboxylate
CID 70372833
(4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate
CID 142325530
[4-(2-aminoethyl)phenyl] 4-methylpiperidine-1-carboxylate
CID 79337661
(4-cyclopentylphenyl) ethyl carbonate
CID 152547473
CID 157489798
CID 157489798

Frequently Asked Questions

What is the IUPAC name of [4-(12-methyl-4,5,13-trioxatricyclo[12.3.1.13,16]nonadecan-8-yl)phenyl] 4-aminopiperidine-1-carboxylate?
The IUPAC name of [4-(12-methyl-4,5,13-trioxatricyclo[12.3.1.13,16]nonadecan-8-yl)phenyl] 4-aminopiperidine-1-carboxylate (CID 146582123) is [4-(12-methyl-4,5,13-trioxatricyclo[12.3.1.13,16]nonadecan-8-yl)phenyl] 4-aminopiperidine-1-carboxylate.
What is the SMILES notation for [4-(12-methyl-4,5,13-trioxatricyclo[12.3.1.13,16]nonadecan-8-yl)phenyl] 4-aminopiperidine-1-carboxylate?
The canonical SMILES for [4-(12-methyl-4,5,13-trioxatricyclo[12.3.1.13,16]nonadecan-8-yl)phenyl] 4-aminopiperidine-1-carboxylate is CC1CCCC(c2ccc(OC(=O)N3CCC(N)CC3)cc2)CCOOC2CC3CC(C2)CC(C3)O1.
What is the InChIKey of [4-(12-methyl-4,5,13-trioxatricyclo[12.3.1.13,16]nonadecan-8-yl)phenyl] 4-aminopiperidine-1-carboxylate?
The InChIKey is HEIAJWSACUNMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O5/c1-20-3-2-4-23(11-14-33-36-28-18-21-15-22(19-28)17-27(16-21)34-20)24-5-7-26(8-6-24)35-29(32)31-12-9-25(30)10-13-31/h5-8,20-23,25,27-28H,2-4,9-19,30H2,1H3.
What are the key properties of [4-(12-methyl-4,5,13-trioxatricyclo[12.3.1.13,16]nonadecan-8-yl)phenyl] 4-aminopiperidine-1-carboxylate?
[4-(12-methyl-4,5,13-trioxatricyclo[12.3.1.13,16]nonadecan-8-yl)phenyl] 4-aminopiperidine-1-carboxylate has a molecular weight of 500.68 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(12-methyl-4,5,13-trioxatricyclo[12.3.1.13,16]nonadecan-8-yl)phenyl] 4-aminopiperidine-1-carboxylate is sourced from PubChem (CID 146582123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).