[(3aS,9bS)-2-(1H-imidazol-5-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

C17H21N3O3 — CID 72878196

IUPAC[(3aS,9bS)-2-(1H-imidazol-5-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1ccc2c(c1)OC[C@]1(CO)CN(Cc3cnc[nH]3)C[C@H]21
InChIInChI=1S/C17H21N3O3/c1-22-13-2-3-14-15-7-20(6-12-5-18-11-19-12)8-17(15,9-21)10-23-16(14)4-13/h2-5,11,15,21H,6-10H2,1H3,(H,18,19)/t15-,17-/m1/s1
InChIKeyBEUPCHJMGNSKQI-NVXWUHKLSA-N
MW315.37 g/mol
LogP1.39
Rot. Bonds4

About [(3aS,9bS)-2-(1H-imidazol-5-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

[(3aS,9bS)-2-(1H-imidazol-5-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 72878196) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(3aS,9bS)-2-(1H-imidazol-5-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,9bS)-2-(1H-imidazol-5-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
PubChem CID72878196
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[(3aS,9bS)-2-(1H-imidazol-5-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1ccc2c(c1)OC[C@]1(CO)CN(Cc3cnc[nH]3)C[C@H]21
InChIInChI=1S/C17H21N3O3/c1-22-13-2-3-14-15-7-20(6-12-5-18-11-19-12)8-17(15,9-21)10-23-16(14)4-13/h2-5,11,15,21H,6-10H2,1H3,(H,18,19)/t15-,17-/m1/s1
InChIKeyBEUPCHJMGNSKQI-NVXWUHKLSA-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

Analyze [(3aS,9bS)-2-(1H-imidazol-5-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol with MolForge

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Related Compounds

[(3aS,9bS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72905415
[7-methoxy-2-(2-phenoxyethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 156606822
[(3aS,9bS)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72932199
(3aR,9bR)-2-(1H-imidazol-5-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72924151
[7-methoxy-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 156605978
[(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72905936
7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 156604888
(3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72927583
1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one
CID 138384710
1-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydroindole
CID 24951528
1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole
CID 24951527
2-[(3S)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]-6-(3-methoxyphenoxy)pyrazine
CID 124950353

Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-2-(1H-imidazol-5-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,9bS)-2-(1H-imidazol-5-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (CID 72878196) is [(3aS,9bS)-2-(1H-imidazol-5-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-5-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,9bS)-2-(1H-imidazol-5-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is COc1ccc2c(c1)OC[C@]1(CO)CN(Cc3cnc[nH]3)C[C@H]21.
What is the InChIKey of [(3aS,9bS)-2-(1H-imidazol-5-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is BEUPCHJMGNSKQI-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-22-13-2-3-14-15-7-20(6-12-5-18-11-19-12)8-17(15,9-21)10-23-16(14)4-13/h2-5,11,15,21H,6-10H2,1H3,(H,18,19)/t15-,17-/m1/s1.
What are the key properties of [(3aS,9bS)-2-(1H-imidazol-5-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,9bS)-2-(1H-imidazol-5-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-5-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 72878196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).