tert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate

C27H37N3O3 — CID 68875255

IUPACtert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate
SMILESCC1=CC2=CNN(C)C2C(COCC2(c3ccccc3)CCN(C(=O)OC(C)(C)C)CC2)=C1
InChIInChI=1S/C27H37N3O3/c1-20-15-21-17-28-29(5)24(21)22(16-20)18-32-19-27(23-9-7-6-8-10-23)11-13-30(14-12-27)25(31)33-26(2,3)4/h6-10,15-17,24,28H,11-14,18-19H2,1-5H3
InChIKeyMHYQQOFOYJEDME-UHFFFAOYSA-N
MW451.61 g/mol
LogP4.56
Rot. Bonds5

About tert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate

tert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 68875255) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is tert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID68875255
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Nametert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate
SMILESCC1=CC2=CNN(C)C2C(COCC2(c3ccccc3)CCN(C(=O)OC(C)(C)C)CC2)=C1
InChIInChI=1S/C27H37N3O3/c1-20-15-21-17-28-29(5)24(21)22(16-20)18-32-19-27(23-9-7-6-8-10-23)11-13-30(14-12-27)25(31)33-26(2,3)4/h6-10,15-17,24,28H,11-14,18-19H2,1-5H3
InChIKeyMHYQQOFOYJEDME-UHFFFAOYSA-N
XLogP4.56
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-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

tert-butyl 4-(2-amino-2-oxoethyl)-4-phenylpiperidine-1-carboxylate;toluene
CID 143255426
tert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate
CID 71035457
tert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate
CID 168707955
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl 4-(1-amino-2-oxopropyl)-4-phenylpiperidine-1-carboxylate
CID 66863325
tert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate
CID 168716791
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478
tert-butyl 4-ethenyl-4-phenylpiperidine-1-carboxylate
CID 25133272
tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 130315680
azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid
CID 135322720

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate (CID 68875255) is tert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate is CC1=CC2=CNN(C)C2C(COCC2(c3ccccc3)CCN(C(=O)OC(C)(C)C)CC2)=C1.
What is the InChIKey of tert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is MHYQQOFOYJEDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-20-15-21-17-28-29(5)24(21)22(16-20)18-32-19-27(23-9-7-6-8-10-23)11-13-30(14-12-27)25(31)33-26(2,3)4/h6-10,15-17,24,28H,11-14,18-19H2,1-5H3.
What are the key properties of tert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate?
tert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 451.61 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 68875255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).