tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate

C29H30N4O5 — CID 156762938

IUPACtert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(-n3c(=O)n([C@H]4CCN(C(=O)OC(C)(C)C)C4)c4ccccc43)cn2)cc1
InChIInChI=1S/C29H30N4O5/c1-29(2,3)38-28(36)31-16-15-22(18-31)33-25-8-6-5-7-24(25)32(27(33)35)21-13-14-23(30-17-21)19-9-11-20(12-10-19)26(34)37-4/h5-14,17,22H,15-16,18H2,1-4H3/t22-/m0/s1
InChIKeyMRPZOHPBZXJMSF-QFIPXVFZSA-N
MW514.58 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 156762938) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID156762938
Molecular FormulaC29H30N4O5
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC Nametert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(-n3c(=O)n([C@H]4CCN(C(=O)OC(C)(C)C)C4)c4ccccc43)cn2)cc1
InChIInChI=1S/C29H30N4O5/c1-29(2,3)38-28(36)31-16-15-22(18-31)33-25-8-6-5-7-24(25)32(27(33)35)21-13-14-23(30-17-21)19-9-11-20(12-10-19)26(34)37-4/h5-14,17,22H,15-16,18H2,1-4H3/t22-/m0/s1
InChIKeyMRPZOHPBZXJMSF-QFIPXVFZSA-N
XLogP4.82
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 156762926
tert-butyl 2-[[(3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylate
CID 156762959
4-[5-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-pyridinyl]benzoic acid
CID 166779503
tert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate
CID 171068464
tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate
CID 138705238
tert-butyl 4-[[5-(4-methoxycarbonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 69051857
tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
CID 138677140
tert-butyl 3-[4-amino-3-(4-iodophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 141449406
4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 175660703
tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate
CID 155212132
tert-butyl (3R)-3-[4-amino-3-(4-hydroxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 141449413
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate (CID 156762938) is tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate is COC(=O)c1ccc(-c2ccc(-n3c(=O)n([C@H]4CCN(C(=O)OC(C)(C)C)C4)c4ccccc43)cn2)cc1.
What is the InChIKey of tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is MRPZOHPBZXJMSF-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-29(2,3)38-28(36)31-16-15-22(18-31)33-25-8-6-5-7-24(25)32(27(33)35)21-13-14-23(30-17-21)19-9-11-20(12-10-19)26(34)37-4/h5-14,17,22H,15-16,18H2,1-4H3/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 514.58 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156762938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).