tert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate

C28H29N5O5 — CID 156762926

IUPACtert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(-n3c(=O)n([C@H]4CCN(C(=O)OC(C)(C)C)C4)c4cnccc43)cn2)cc1
InChIInChI=1S/C28H29N5O5/c1-28(2,3)38-27(36)31-14-12-21(17-31)33-24-16-29-13-11-23(24)32(26(33)35)20-9-10-22(30-15-20)18-5-7-19(8-6-18)25(34)37-4/h5-11,13,15-16,21H,12,14,17H2,1-4H3/t21-/m0/s1
InChIKeyROQAHNUIEDMGRA-NRFANRHFSA-N
MW515.57 g/mol
LogP4.22
Rot. Bonds4

About tert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate (PubChem CID 156762926) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is tert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate
PubChem CID156762926
Molecular FormulaC28H29N5O5
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Nametert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(-n3c(=O)n([C@H]4CCN(C(=O)OC(C)(C)C)C4)c4cnccc43)cn2)cc1
InChIInChI=1S/C28H29N5O5/c1-28(2,3)38-27(36)31-14-12-21(17-31)33-24-16-29-13-11-23(24)32(26(33)35)20-9-10-22(30-15-20)18-5-7-19(8-6-18)25(34)37-4/h5-11,13,15-16,21H,12,14,17H2,1-4H3/t21-/m0/s1
InChIKeyROQAHNUIEDMGRA-NRFANRHFSA-N
XLogP4.22
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 156762938
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
4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid
CID 130248878
tert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate
CID 171068464
tert-butyl 3-[4-amino-3-(4-iodophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 141449406
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 (3R)-3-[4-amino-3-(4-hydroxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 141449413
tert-butyl 4-[[5-(4-methoxycarbonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 69051857
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 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate
CID 175160801

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate (CID 156762926) is tert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate is COC(=O)c1ccc(-c2ccc(-n3c(=O)n([C@H]4CCN(C(=O)OC(C)(C)C)C4)c4cnccc43)cn2)cc1.
What is the InChIKey of tert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is ROQAHNUIEDMGRA-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-28(2,3)38-27(36)31-14-12-21(17-31)33-24-16-29-13-11-23(24)32(26(33)35)20-9-10-22(30-15-20)18-5-7-19(8-6-18)25(34)37-4/h5-11,13,15-16,21H,12,14,17H2,1-4H3/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 515.57 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156762926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).