benzyl (4S)-6-(methylcarbamoyl)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

C19H24N4O3 — CID 144756235

IUPACbenzyl (4S)-6-(methylcarbamoyl)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
SMILESCNC(=O)C1Cc2[nH]cnc2[C@H](C(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H24N4O3/c1-12(2)17-16-14(21-11-22-16)9-15(18(24)20-3)23(17)19(25)26-10-13-7-5-4-6-8-13/h4-8,11-12,15,17H,9-10H2,1-3H3,(H,20,24)(H,21,22)/t15?,17-/m0/s1
InChIKeyCSFAMDFLKUQBQK-LWKPJOBUSA-N
MW356.43 g/mol
LogP2.42
Rot. Bonds4

About benzyl (4S)-6-(methylcarbamoyl)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

benzyl (4S)-6-(methylcarbamoyl)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 144756235) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is benzyl (4S)-6-(methylcarbamoyl)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-6-(methylcarbamoyl)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
PubChem CID144756235
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Namebenzyl (4S)-6-(methylcarbamoyl)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
SMILESCNC(=O)C1Cc2[nH]cnc2[C@H](C(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H24N4O3/c1-12(2)17-16-14(21-11-22-16)9-15(18(24)20-3)23(17)19(25)26-10-13-7-5-4-6-8-13/h4-8,11-12,15,17H,9-10H2,1-3H3,(H,20,24)(H,21,22)/t15?,17-/m0/s1
InChIKeyCSFAMDFLKUQBQK-LWKPJOBUSA-N
XLogP2.42
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl acetate
CID 144974820
5-O-benzyl 6-O-methyl (4S,6S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate;2-(4-chlorophenoxy)ethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;oxolan-3-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;[(3S)-oxolan-3-yl] (4S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-phenoxyethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 158428060
benzyl (2R,5R)-5-hydroxy-2-(methylcarbamoyl)piperidine-1-carboxylate
CID 118193066
benzyl 4-methoxy-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 18404291
5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
CID 68577718
benzyl (2S)-2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 174258727
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
benzyl (5S)-3-oxo-5-propan-2-yl-1,2-oxazolidine-2-carboxylate
CID 11288508
benzyl (4S)-2-methyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 138980716
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
benzyl 3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 162235352

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-6-(methylcarbamoyl)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of benzyl (4S)-6-(methylcarbamoyl)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (CID 144756235) is benzyl (4S)-6-(methylcarbamoyl)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (4S)-6-(methylcarbamoyl)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl (4S)-6-(methylcarbamoyl)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is CNC(=O)C1Cc2[nH]cnc2[C@H](C(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-6-(methylcarbamoyl)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is CSFAMDFLKUQBQK-LWKPJOBUSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-12(2)17-16-14(21-11-22-16)9-15(18(24)20-3)23(17)19(25)26-10-13-7-5-4-6-8-13/h4-8,11-12,15,17H,9-10H2,1-3H3,(H,20,24)(H,21,22)/t15?,17-/m0/s1.
What are the key properties of benzyl (4S)-6-(methylcarbamoyl)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
benzyl (4S)-6-(methylcarbamoyl)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-6-(methylcarbamoyl)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 144756235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).