methyl (2S,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate

C21H26N4O5 — CID 42648919

IUPACmethyl (2S,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)N1CCc2[nH]cnc2C1c1ccc2c(c1)OCO2)C(=O)OC
InChIInChI=1S/C21H26N4O5/c1-4-12(2)17(20(26)28-3)24-21(27)25-8-7-14-18(23-10-22-14)19(25)13-5-6-15-16(9-13)30-11-29-15/h5-6,9-10,12,17,19H,4,7-8,11H2,1-3H3,(H,22,23)(H,24,27)/t12-,17+,19?/m1/s1
InChIKeyOILDWJOAASVCNK-UIOJKSJQSA-N
MW414.46 g/mol
LogP2.38
Rot. Bonds5

About methyl (2S,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate

methyl (2S,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate (PubChem CID 42648919) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
PubChem CID42648919
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Namemethyl (2S,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)N1CCc2[nH]cnc2C1c1ccc2c(c1)OCO2)C(=O)OC
InChIInChI=1S/C21H26N4O5/c1-4-12(2)17(20(26)28-3)24-21(27)25-8-7-14-18(23-10-22-14)19(25)13-5-6-15-16(9-13)30-11-29-15/h5-6,9-10,12,17,19H,4,7-8,11H2,1-3H3,(H,22,23)(H,24,27)/t12-,17+,19?/m1/s1
InChIKeyOILDWJOAASVCNK-UIOJKSJQSA-N
XLogP2.38
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate
CID 42648890
methyl (2S)-2-[[(4S)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate
CID 29148160
methyl (2R,3S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 124839763
methyl (2R,3S)-2-[[(4R)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 124839762
methyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate
CID 29147283
methyl (2R,3S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 51808862
methyl (2S,3R)-2-[[(4S)-4-(2,4-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 29132057
methyl 2-[[4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 45370537
methyl (2R,3S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 51815850
methyl (2R,3S)-2-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 51819464
methyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 29147826
methyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 42648854

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate (CID 42648919) is methyl (2S,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate is CC[C@@H](C)[C@H](NC(=O)N1CCc2[nH]cnc2C1c1ccc2c(c1)OCO2)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate?
The InChIKey is OILDWJOAASVCNK-UIOJKSJQSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-4-12(2)17(20(26)28-3)24-21(27)25-8-7-14-18(23-10-22-14)19(25)13-5-6-15-16(9-13)30-11-29-15/h5-6,9-10,12,17,19H,4,7-8,11H2,1-3H3,(H,22,23)(H,24,27)/t12-,17+,19?/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate?
methyl (2S,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate has a molecular weight of 414.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 42648919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).