methyl 3-[[(6-benzyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]azetidine-1-carboxylate

C24H30N4O3 — CID 123710183

IUPACmethyl 3-[[(6-benzyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(CNC(=O)c2cnc3c(c2)CN(Cc2ccccc2)C3C(C)C)C1
InChIInChI=1S/C24H30N4O3/c1-16(2)22-21-20(15-27(22)12-17-7-5-4-6-8-17)9-19(11-25-21)23(29)26-10-18-13-28(14-18)24(30)31-3/h4-9,11,16,18,22H,10,12-15H2,1-3H3,(H,26,29)
InChIKeyVFAOPGWNJRVPQI-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.22
Rot. Bonds6

About methyl 3-[[(6-benzyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]azetidine-1-carboxylate

methyl 3-[[(6-benzyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]azetidine-1-carboxylate (PubChem CID 123710183) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 3-[[(6-benzyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(6-benzyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]azetidine-1-carboxylate
PubChem CID123710183
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Namemethyl 3-[[(6-benzyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(CNC(=O)c2cnc3c(c2)CN(Cc2ccccc2)C3C(C)C)C1
InChIInChI=1S/C24H30N4O3/c1-16(2)22-21-20(15-27(22)12-17-7-5-4-6-8-17)9-19(11-25-21)23(29)26-10-18-13-28(14-18)24(30)31-3/h4-9,11,16,18,22H,10,12-15H2,1-3H3,(H,26,29)
InChIKeyVFAOPGWNJRVPQI-UHFFFAOYSA-N
XLogP3.22
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(6-benzyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]azetidine-1-carboxylate with MolForge

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Related Compounds

methyl 3-[[[(7S)-6-[[4-(fluoromethyl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 144897859
methyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 129035042
6-benzyl-N,7-di(propan-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 123634526
(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282380
tert-butyl 3-[2-[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate
CID 123922216
(7S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282345
(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282377
(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282368
N-[(3-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 129035027
(7S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282403
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 123801217
(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118894323

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(6-benzyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[[(6-benzyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]azetidine-1-carboxylate (CID 123710183) is methyl 3-[[(6-benzyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[[(6-benzyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[[(6-benzyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]azetidine-1-carboxylate is COC(=O)N1CC(CNC(=O)c2cnc3c(c2)CN(Cc2ccccc2)C3C(C)C)C1.
What is the InChIKey of methyl 3-[[(6-benzyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]azetidine-1-carboxylate?
The InChIKey is VFAOPGWNJRVPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-16(2)22-21-20(15-27(22)12-17-7-5-4-6-8-17)9-19(11-25-21)23(29)26-10-18-13-28(14-18)24(30)31-3/h4-9,11,16,18,22H,10,12-15H2,1-3H3,(H,26,29).
What are the key properties of methyl 3-[[(6-benzyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]azetidine-1-carboxylate?
methyl 3-[[(6-benzyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]azetidine-1-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(6-benzyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 123710183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).