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

C20H24N4O5 — CID 29148160

IUPACmethyl (2S)-2-[[(4S)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C20H24N4O5/c1-11(2)16(19(25)27-3)23-20(26)24-7-6-13-17(22-9-21-13)18(24)12-4-5-14-15(8-12)29-10-28-14/h4-5,8-9,11,16,18H,6-7,10H2,1-3H3,(H,21,22)(H,23,26)/t16-,18-/m0/s1
InChIKeyWVVVCQKQAJITIP-WMZOPIPTSA-N
MW400.44 g/mol
LogP1.99
Rot. Bonds4

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

methyl (2S)-2-[[(4S)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate (PubChem CID 29148160) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl (2S)-2-[[(4S)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(4S)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate
PubChem CID29148160
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Namemethyl (2S)-2-[[(4S)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C20H24N4O5/c1-11(2)16(19(25)27-3)23-20(26)24-7-6-13-17(22-9-21-13)18(24)12-4-5-14-15(8-12)29-10-28-14/h4-5,8-9,11,16,18H,6-7,10H2,1-3H3,(H,21,22)(H,23,26)/t16-,18-/m0/s1
InChIKeyWVVVCQKQAJITIP-WMZOPIPTSA-N
XLogP1.99
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 42648919
methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate
CID 29147950
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 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
methyl (2S)-2-[[4-(2-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate
CID 42652902
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 (2R,3S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 124839763
methyl (2S)-3-methyl-2-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate
CID 29134547
methyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
CID 29148201
N-propan-2-yl-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 21330714

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(4S)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of 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) is methyl (2S)-2-[[(4S)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(4S)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(4S)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc2c(c1)OCO2)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(4S)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate?
The InChIKey is WVVVCQKQAJITIP-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-11(2)16(19(25)27-3)23-20(26)24-7-6-13-17(22-9-21-13)18(24)12-4-5-14-15(8-12)29-10-28-14/h4-5,8-9,11,16,18H,6-7,10H2,1-3H3,(H,21,22)(H,23,26)/t16-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[(4S)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(4S)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate has a molecular weight of 400.44 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(4S)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 29148160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).