[(3aS,9bS)-2-(1H-imidazol-2-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

C17H21N3O3 — CID 72918479

IUPAC[(3aS,9bS)-2-(1H-imidazol-2-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1ccc2c(c1)OC[C@]1(CO)CN(Cc3ncc[nH]3)C[C@H]21
InChIInChI=1S/C17H21N3O3/c1-22-12-2-3-13-14-7-20(8-16-18-4-5-19-16)9-17(14,10-21)11-23-15(13)6-12/h2-6,14,21H,7-11H2,1H3,(H,18,19)/t14-,17-/m1/s1
InChIKeyCPPNAUPNPVOSSA-RHSMWYFYSA-N
MW315.37 g/mol
LogP1.39
Rot. Bonds4

About [(3aS,9bS)-2-(1H-imidazol-2-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

[(3aS,9bS)-2-(1H-imidazol-2-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 72918479) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(3aS,9bS)-2-(1H-imidazol-2-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,9bS)-2-(1H-imidazol-2-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
PubChem CID72918479
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[(3aS,9bS)-2-(1H-imidazol-2-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1ccc2c(c1)OC[C@]1(CO)CN(Cc3ncc[nH]3)C[C@H]21
InChIInChI=1S/C17H21N3O3/c1-22-12-2-3-13-14-7-20(8-16-18-4-5-19-16)9-17(14,10-21)11-23-15(13)6-12/h2-6,14,21H,7-11H2,1H3,(H,18,19)/t14-,17-/m1/s1
InChIKeyCPPNAUPNPVOSSA-RHSMWYFYSA-N
XLogP1.39
TPSA70.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-2-(1H-imidazol-2-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,9bS)-2-(1H-imidazol-2-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (CID 72918479) is [(3aS,9bS)-2-(1H-imidazol-2-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,9bS)-2-(1H-imidazol-2-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,9bS)-2-(1H-imidazol-2-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is COc1ccc2c(c1)OC[C@]1(CO)CN(Cc3ncc[nH]3)C[C@H]21.
What is the InChIKey of [(3aS,9bS)-2-(1H-imidazol-2-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is CPPNAUPNPVOSSA-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-22-12-2-3-13-14-7-20(8-16-18-4-5-19-16)9-17(14,10-21)11-23-15(13)6-12/h2-6,14,21H,7-11H2,1H3,(H,18,19)/t14-,17-/m1/s1.
What are the key properties of [(3aS,9bS)-2-(1H-imidazol-2-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,9bS)-2-(1H-imidazol-2-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 315.37 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bS)-2-(1H-imidazol-2-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 72918479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).