tert-butyl 4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate

C33H43ClN4O2 — CID 25132604

IUPACtert-butyl 4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H43ClN4O2/c1-23-35-29-10-5-6-11-30(29)38(23)28-21-26-12-13-27(22-28)37(26)19-16-33(24-8-7-9-25(34)20-24)14-17-36(18-15-33)31(39)40-32(2,3)4/h5-11,20,26-28H,12-19,21-22H2,1-4H3/t26-,27+,28?
InChIKeyQXTAYJOITNMSIV-FITHBNAOSA-N
MW563.19 g/mol
LogP7.53
Rot. Bonds5

About tert-butyl 4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate (PubChem CID 25132604) has the molecular formula C33H43ClN4O2 and a molecular weight of 563.19 g/mol. Its IUPAC name is tert-butyl 4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate
PubChem CID25132604
Molecular FormulaC33H43ClN4O2
Molecular Weight563.19 g/mol
Exact Mass562.31
IUPAC Nametert-butyl 4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H43ClN4O2/c1-23-35-29-10-5-6-11-30(29)38(23)28-21-26-12-13-27(22-28)37(26)19-16-33(24-8-7-9-25(34)20-24)14-17-36(18-15-33)31(39)40-32(2,3)4/h5-11,20,26-28H,12-19,21-22H2,1-4H3/t26-,27+,28?
InChIKeyQXTAYJOITNMSIV-FITHBNAOSA-N
XLogP7.53
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.19
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate (CID 25132604) is tert-butyl 4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is QXTAYJOITNMSIV-FITHBNAOSA-N. The full InChI is InChI=1S/C33H43ClN4O2/c1-23-35-29-10-5-6-11-30(29)38(23)28-21-26-12-13-27(22-28)37(26)19-16-33(24-8-7-9-25(34)20-24)14-17-36(18-15-33)31(39)40-32(2,3)4/h5-11,20,26-28H,12-19,21-22H2,1-4H3/t26-,27+,28?.
What are the key properties of tert-butyl 4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 563.19 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 25132604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).