tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate

C29H37N5O3 — CID 59568263

IUPACtert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCn1c(-c2cccc(N3CCN(C(=O)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)CC3)c2)nc2ccccc21
InChIInChI=1S/C29H37N5O3/c1-29(2,3)37-28(36)34-14-8-10-22(20-34)27(35)33-17-15-32(16-18-33)23-11-7-9-21(19-23)26-30-24-12-5-6-13-25(24)31(26)4/h5-7,9,11-13,19,22H,8,10,14-18,20H2,1-4H3/t22-/m1/s1
InChIKeyQUWNZNZXPIEBFS-JOCHJYFZSA-N
MW503.65 g/mol
LogP4.54
Rot. Bonds3

About tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 59568263) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID59568263
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Nametert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCn1c(-c2cccc(N3CCN(C(=O)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)CC3)c2)nc2ccccc21
InChIInChI=1S/C29H37N5O3/c1-29(2,3)37-28(36)34-14-8-10-22(20-34)27(35)33-17-15-32(16-18-33)23-11-7-9-21(19-23)26-30-24-12-5-6-13-25(24)31(26)4/h5-7,9,11-13,19,22H,8,10,14-18,20H2,1-4H3/t22-/m1/s1
InChIKeyQUWNZNZXPIEBFS-JOCHJYFZSA-N
XLogP4.54
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-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 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid
CID 161029585
tert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 59568160
[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]-piperazin-1-ylmethanone
CID 67099362
[(3S)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 66977509
[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 159462672
tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 84557684
[4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 59568257
tert-butyl 3-[4-(2-methylquinazolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 166110435
[3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]methanone;formic acid
CID 159968849
2-methyl-1-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]propan-1-one
CID 59568379
3-[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-1-methylquinoxalin-2-one
CID 53070305
2-methoxy-1-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]ethanone
CID 59568242

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 59568263) is tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate is Cn1c(-c2cccc(N3CCN(C(=O)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)CC3)c2)nc2ccccc21.
What is the InChIKey of tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is QUWNZNZXPIEBFS-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-29(2,3)37-28(36)34-14-8-10-22(20-34)27(35)33-17-15-32(16-18-33)23-11-7-9-21(19-23)26-30-24-12-5-6-13-25(24)31(26)4/h5-7,9,11-13,19,22H,8,10,14-18,20H2,1-4H3/t22-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 503.65 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 59568263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).