[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone

C26H26N2O2 — CID 54664783

IUPAC[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone
SMILESCN1c2ccc(-c3ccccc3)cc2[C@@H]2[C@@H](CCN2C(=O)c2ccccc2)[C@H]1CO
InChIInChI=1S/C26H26N2O2/c1-27-23-13-12-20(18-8-4-2-5-9-18)16-22(23)25-21(24(27)17-29)14-15-28(25)26(30)19-10-6-3-7-11-19/h2-13,16,21,24-25,29H,14-15,17H2,1H3/t21-,24+,25-/m0/s1
InChIKeyNUUZRTGAIQIBSQ-GPUOULLFSA-N
MW398.51 g/mol
LogP4.37
Rot. Bonds3

About [(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone

[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone (PubChem CID 54664783) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone
PubChem CID54664783
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone
SMILESCN1c2ccc(-c3ccccc3)cc2[C@@H]2[C@@H](CCN2C(=O)c2ccccc2)[C@H]1CO
InChIInChI=1S/C26H26N2O2/c1-27-23-13-12-20(18-8-4-2-5-9-18)16-22(23)25-21(24(27)17-29)14-15-28(25)26(30)19-10-6-3-7-11-19/h2-13,16,21,24-25,29H,14-15,17H2,1H3/t21-,24+,25-/m0/s1
InChIKeyNUUZRTGAIQIBSQ-GPUOULLFSA-N
XLogP4.37
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone?
The IUPAC name of [(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone (CID 54664783) is [(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone?
The canonical SMILES for [(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone is CN1c2ccc(-c3ccccc3)cc2[C@@H]2[C@@H](CCN2C(=O)c2ccccc2)[C@H]1CO.
What is the InChIKey of [(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone?
The InChIKey is NUUZRTGAIQIBSQ-GPUOULLFSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-27-23-13-12-20(18-8-4-2-5-9-18)16-22(23)25-21(24(27)17-29)14-15-28(25)26(30)19-10-6-3-7-11-19/h2-13,16,21,24-25,29H,14-15,17H2,1H3/t21-,24+,25-/m0/s1.
What are the key properties of [(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone?
[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone has a molecular weight of 398.51 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone is sourced from PubChem (CID 54664783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).