tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate

C38H43N5O5 — CID 156507454

IUPACtert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate
SMILESCn1c(=O)n(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCC(CNC(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C38H43N5O5/c1-38(2,3)48-36(44)39-24-27-19-21-42(22-20-27)30-15-16-31-33(23-30)41(4)37(45)43(31)32-17-18-34(46-25-28-11-7-5-8-12-28)40-35(32)47-26-29-13-9-6-10-14-29/h5-18,23,27H,19-22,24-26H2,1-4H3,(H,39,44)
InChIKeyHPOKCDWLAXOECX-UHFFFAOYSA-N
MW649.79 g/mol
LogP6.62
Rot. Bonds10

About tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate (PubChem CID 156507454) has the molecular formula C38H43N5O5 and a molecular weight of 649.79 g/mol. Its IUPAC name is tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate
PubChem CID156507454
Molecular FormulaC38H43N5O5
Molecular Weight649.79 g/mol
Exact Mass649.33
IUPAC Nametert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate
SMILESCn1c(=O)n(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCC(CNC(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C38H43N5O5/c1-38(2,3)48-36(44)39-24-27-19-21-42(22-20-27)30-15-16-31-33(23-30)41(4)37(45)43(31)32-17-18-34(46-25-28-11-7-5-8-12-28)40-35(32)47-26-29-13-9-6-10-14-29/h5-18,23,27H,19-22,24-26H2,1-4H3,(H,39,44)
InChIKeyHPOKCDWLAXOECX-UHFFFAOYSA-N
XLogP6.62
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperidin-4-yl]acetic acid
CID 166549512
tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate
CID 156508191
tert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate
CID 156508122
tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate
CID 170629833
tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate
CID 163258877
tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate
CID 171431395
tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate
CID 178015431
2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 166549681
tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
CID 121204851
tert-butyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-4-yl]methyl]-1,4-diazepane-1-carboxylate
CID 170432913
CID 163862354
CID 163862354
tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
CID 175619946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate (CID 156507454) is tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate is Cn1c(=O)n(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCC(CNC(=O)OC(C)(C)C)CC3)cc21.
What is the InChIKey of tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate?
The InChIKey is HPOKCDWLAXOECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O5/c1-38(2,3)48-36(44)39-24-27-19-21-42(22-20-27)30-15-16-31-33(23-30)41(4)37(45)43(31)32-17-18-34(46-25-28-11-7-5-8-12-28)40-35(32)47-26-29-13-9-6-10-14-29/h5-18,23,27H,19-22,24-26H2,1-4H3,(H,39,44).
What are the key properties of tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate has a molecular weight of 649.79 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 156507454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).