methyl (1R,5S)-3-[5-[2-(hydroxymethyl)-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate

C30H31N5O4 — CID 138683161

IUPACmethyl (1R,5S)-3-[5-[2-(hydroxymethyl)-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)C1[C@@H]2CC[C@H]1CN(c1ncc(-c3ccc4nc(CO)c([C@@H]5O[C@@H](C)c6ccccc65)n4c3)cn1)C2
InChIInChI=1S/C30H31N5O4/c1-17-22-5-3-4-6-23(22)28(39-17)27-24(16-36)33-25-10-9-18(15-35(25)27)21-11-31-30(32-12-21)34-13-19-7-8-20(14-34)26(19)29(37)38-2/h3-6,9-12,15,17,19-20,26,28,36H,7-8,13-14,16H2,1-2H3/t17-,19-,20+,26?,28+/m0/s1
InChIKeyJSMHBMUVJFOONE-LUUDJZDMSA-N
MW525.61 g/mol
LogP4.10
Rot. Bonds5

About methyl (1R,5S)-3-[5-[2-(hydroxymethyl)-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate

methyl (1R,5S)-3-[5-[2-(hydroxymethyl)-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 138683161) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is methyl (1R,5S)-3-[5-[2-(hydroxymethyl)-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-[5-[2-(hydroxymethyl)-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID138683161
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Namemethyl (1R,5S)-3-[5-[2-(hydroxymethyl)-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)C1[C@@H]2CC[C@H]1CN(c1ncc(-c3ccc4nc(CO)c([C@@H]5O[C@@H](C)c6ccccc65)n4c3)cn1)C2
InChIInChI=1S/C30H31N5O4/c1-17-22-5-3-4-6-23(22)28(39-17)27-24(16-36)33-25-10-9-18(15-35(25)27)21-11-31-30(32-12-21)34-13-19-7-8-20(14-34)26(19)29(37)38-2/h3-6,9-12,15,17,19-20,26,28,36H,7-8,13-14,16H2,1-2H3/t17-,19-,20+,26?,28+/m0/s1
InChIKeyJSMHBMUVJFOONE-LUUDJZDMSA-N
XLogP4.10
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (1R,5S)-3-[5-[2-(hydroxymethyl)-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-[5-[2-(hydroxymethyl)-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of methyl (1R,5S)-3-[5-[2-(hydroxymethyl)-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate (CID 138683161) is methyl (1R,5S)-3-[5-[2-(hydroxymethyl)-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-[5-[2-(hydroxymethyl)-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-[5-[2-(hydroxymethyl)-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)C1[C@@H]2CC[C@H]1CN(c1ncc(-c3ccc4nc(CO)c([C@@H]5O[C@@H](C)c6ccccc65)n4c3)cn1)C2.
What is the InChIKey of methyl (1R,5S)-3-[5-[2-(hydroxymethyl)-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JSMHBMUVJFOONE-LUUDJZDMSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-17-22-5-3-4-6-23(22)28(39-17)27-24(16-36)33-25-10-9-18(15-35(25)27)21-11-31-30(32-12-21)34-13-19-7-8-20(14-34)26(19)29(37)38-2/h3-6,9-12,15,17,19-20,26,28,36H,7-8,13-14,16H2,1-2H3/t17-,19-,20+,26?,28+/m0/s1.
What are the key properties of methyl (1R,5S)-3-[5-[2-(hydroxymethyl)-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?
methyl (1R,5S)-3-[5-[2-(hydroxymethyl)-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-[5-[2-(hydroxymethyl)-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 138683161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).