tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid

C30H41N5O4 — CID 161029585

IUPACtert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid
SMILESCn1c(-c2cccc(N3CCN(CC4CCCN(C(=O)OC(C)(C)C)C4)CC3)c2)nc2ccccc21.O=CO
InChIInChI=1S/C29H39N5O2.CH2O2/c1-29(2,3)36-28(35)34-14-8-9-22(21-34)20-32-15-17-33(18-16-32)24-11-7-10-23(19-24)27-30-25-12-5-6-13-26(25)31(27)4;2-1-3/h5-7,10-13,19,22H,8-9,14-18,20-21H2,1-4H3;1H,(H,2,3)
InChIKeyTZKSWBRCMCVWLP-UHFFFAOYSA-N
MW535.69 g/mol
LogP4.71
Rot. Bonds4

About tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid

tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid (PubChem CID 161029585) has the molecular formula C30H41N5O4 and a molecular weight of 535.69 g/mol. Its IUPAC name is tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid.

Molecular Properties

Compound Nametert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid
PubChem CID161029585
Molecular FormulaC30H41N5O4
Molecular Weight535.69 g/mol
Exact Mass535.32
IUPAC Nametert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid
SMILESCn1c(-c2cccc(N3CCN(CC4CCCN(C(=O)OC(C)(C)C)C4)CC3)c2)nc2ccccc21.O=CO
InChIInChI=1S/C29H39N5O2.CH2O2/c1-29(2,3)36-28(35)34-14-8-9-22(21-34)20-32-15-17-33(18-16-32)24-11-7-10-23(19-24)27-30-25-12-5-6-13-26(25)31(27)4;2-1-3/h5-7,10-13,19,22H,8-9,14-18,20-21H2,1-4H3;1H,(H,2,3)
InChIKeyTZKSWBRCMCVWLP-UHFFFAOYSA-N
XLogP4.71
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid with MolForge

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Related Compounds

tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 59568263
tert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 59568160
[4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 59568257
tert-butyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97172222
tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 86619793
2-methyl-1-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]propan-1-one
CID 59568379
[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]-piperazin-1-ylmethanone
CID 67099362
tert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate
CID 153167124
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid
CID 90816538
1-methyl-2-(3-piperazin-1-ylphenyl)benzimidazole
CID 59568337
(3S)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
CID 67099408

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid?
The IUPAC name of tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid (CID 161029585) is tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid.
What is the SMILES notation for tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid?
The canonical SMILES for tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid is Cn1c(-c2cccc(N3CCN(CC4CCCN(C(=O)OC(C)(C)C)C4)CC3)c2)nc2ccccc21.O=CO.
What is the InChIKey of tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid?
The InChIKey is TZKSWBRCMCVWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2.CH2O2/c1-29(2,3)36-28(35)34-14-8-9-22(21-34)20-32-15-17-33(18-16-32)24-11-7-10-23(19-24)27-30-25-12-5-6-13-26(25)31(27)4;2-1-3/h5-7,10-13,19,22H,8-9,14-18,20-21H2,1-4H3;1H,(H,2,3).
What are the key properties of tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid?
tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid has a molecular weight of 535.69 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid is sourced from PubChem (CID 161029585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).