[(3aS,4S,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

C28H28N2O2 — CID 54664975

IUPAC[(3aS,4S,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1ccccc1CN1CC[C@@H]2[C@H]1c1cc(C#Cc3ccccc3)ccc1N[C@@H]2CO
InChIInChI=1S/C28H28N2O2/c1-32-27-10-6-5-9-22(27)18-30-16-15-23-26(19-31)29-25-14-13-21(17-24(25)28(23)30)12-11-20-7-3-2-4-8-20/h2-10,13-14,17,23,26,28-29,31H,15-16,18-19H2,1H3/t23-,26+,28-/m0/s1
InChIKeyMENQJJQMXIRPEC-AQHOXQCLSA-N
MW424.54 g/mol
LogP4.44
Rot. Bonds4

About [(3aS,4S,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

[(3aS,4S,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54664975) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is [(3aS,4S,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4S,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54664975
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name[(3aS,4S,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1ccccc1CN1CC[C@@H]2[C@H]1c1cc(C#Cc3ccccc3)ccc1N[C@@H]2CO
InChIInChI=1S/C28H28N2O2/c1-32-27-10-6-5-9-22(27)18-30-16-15-23-26(19-31)29-25-14-13-21(17-24(25)28(23)30)12-11-20-7-3-2-4-8-20/h2-10,13-14,17,23,26,28-29,31H,15-16,18-19H2,1H3/t23-,26+,28-/m0/s1
InChIKeyMENQJJQMXIRPEC-AQHOXQCLSA-N
XLogP4.44
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3aS,4S,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aS,4S,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54664975) is [(3aS,4S,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aS,4S,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aS,4S,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is COc1ccccc1CN1CC[C@@H]2[C@H]1c1cc(C#Cc3ccccc3)ccc1N[C@@H]2CO.
What is the InChIKey of [(3aS,4S,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is MENQJJQMXIRPEC-AQHOXQCLSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-32-27-10-6-5-9-22(27)18-30-16-15-23-26(19-31)29-25-14-13-21(17-24(25)28(23)30)12-11-20-7-3-2-4-8-20/h2-10,13-14,17,23,26,28-29,31H,15-16,18-19H2,1H3/t23-,26+,28-/m0/s1.
What are the key properties of [(3aS,4S,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aS,4S,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 424.54 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54664975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).