tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate

C35H37N5O5 — CID 156508191

IUPACtert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate
SMILESCn1c(=O)n(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(NC3CN(C(=O)OC(C)(C)C)C3)cc21
InChIInChI=1S/C35H37N5O5/c1-35(2,3)45-34(42)39-20-27(21-39)36-26-15-16-28-30(19-26)38(4)33(41)40(28)29-17-18-31(43-22-24-11-7-5-8-12-24)37-32(29)44-23-25-13-9-6-10-14-25/h5-19,27,36H,20-23H2,1-4H3
InChIKeyFSVDVQUJSVBSNY-UHFFFAOYSA-N
MW607.71 g/mol
LogP5.91
Rot. Bonds9

About tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate

tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate (PubChem CID 156508191) has the molecular formula C35H37N5O5 and a molecular weight of 607.71 g/mol. Its IUPAC name is tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate
PubChem CID156508191
Molecular FormulaC35H37N5O5
Molecular Weight607.71 g/mol
Exact Mass607.28
IUPAC Nametert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate
SMILESCn1c(=O)n(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(NC3CN(C(=O)OC(C)(C)C)C3)cc21
InChIInChI=1S/C35H37N5O5/c1-35(2,3)45-34(42)39-20-27(21-39)36-26-15-16-28-30(19-26)38(4)33(41)40(28)29-17-18-31(43-22-24-11-7-5-8-12-24)37-32(29)44-23-25-13-9-6-10-14-25/h5-19,27,36H,20-23H2,1-4H3
InChIKeyFSVDVQUJSVBSNY-UHFFFAOYSA-N
XLogP5.91
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate
CID 156508122
tert-butyl 3-[[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]azetidine-1-carboxylate
CID 170615125
tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate
CID 156507454
2-[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperidin-4-yl]acetic acid
CID 166549512
2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 166549681
CID 163862354
CID 163862354
tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate
CID 170185726
tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate
CID 163258877
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 170432961
tert-butyl 4-[3-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperazine-1-carboxylate
CID 170625591
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate (CID 156508191) is tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate is Cn1c(=O)n(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(NC3CN(C(=O)OC(C)(C)C)C3)cc21.
What is the InChIKey of tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate?
The InChIKey is FSVDVQUJSVBSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O5/c1-35(2,3)45-34(42)39-20-27(21-39)36-26-15-16-28-30(19-26)38(4)33(41)40(28)29-17-18-31(43-22-24-11-7-5-8-12-24)37-32(29)44-23-25-13-9-6-10-14-25/h5-19,27,36H,20-23H2,1-4H3.
What are the key properties of tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate has a molecular weight of 607.71 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 156508191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).