methyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate

C22H24N4O4 — CID 154698471

IUPACmethyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cn2c1
InChIInChI=1S/C22H24N4O4/c1-30-22(29)17-6-7-20-24-19(14-26(20)12-17)21(28)23-10-18(27)13-25-9-8-15-4-2-3-5-16(15)11-25/h2-7,12,14,18,27H,8-11,13H2,1H3,(H,23,28)/t18-/m0/s1
InChIKeyFLJJFHZGFMTHPO-SFHVURJKSA-N
MW408.46 g/mol
LogP1.27
Rot. Bonds6

About methyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate

methyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 154698471) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate
PubChem CID154698471
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Namemethyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cn2c1
InChIInChI=1S/C22H24N4O4/c1-30-22(29)17-6-7-20-24-19(14-26(20)12-17)21(28)23-10-18(27)13-25-9-8-15-4-2-3-5-16(15)11-25/h2-7,12,14,18,27H,8-11,13H2,1H3,(H,23,28)/t18-/m0/s1
InChIKeyFLJJFHZGFMTHPO-SFHVURJKSA-N
XLogP1.27
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate?
The IUPAC name of methyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate (CID 154698471) is methyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate is COC(=O)c1ccc2nc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cn2c1.
What is the InChIKey of methyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate?
The InChIKey is FLJJFHZGFMTHPO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-30-22(29)17-6-7-20-24-19(14-26(20)12-17)21(28)23-10-18(27)13-25-9-8-15-4-2-3-5-16(15)11-25/h2-7,12,14,18,27H,8-11,13H2,1H3,(H,23,28)/t18-/m0/s1.
What are the key properties of methyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate?
methyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 154698471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).