1-[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one

C23H28N2O3 — CID 54665768

IUPAC1-[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(OC)cc3)ccc1N(C)[C@H]2CO
InChIInChI=1S/C23H28N2O3/c1-4-22(27)25-12-11-18-21(14-26)24(2)20-10-7-16(13-19(20)23(18)25)15-5-8-17(28-3)9-6-15/h5-10,13,18,21,23,26H,4,11-12,14H2,1-3H3/t18-,21-,23-/m0/s1
InChIKeyJPPMMFNKXYTZHE-HARLFGEKSA-N
MW380.49 g/mol
LogP3.47
Rot. Bonds4

About 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one

1-[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one (PubChem CID 54665768) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one
PubChem CID54665768
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1-[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(OC)cc3)ccc1N(C)[C@H]2CO
InChIInChI=1S/C23H28N2O3/c1-4-22(27)25-12-11-18-21(14-26)24(2)20-10-7-16(13-19(20)23(18)25)15-5-8-17(28-3)9-6-15/h5-10,13,18,21,23,26H,4,11-12,14H2,1-3H3/t18-,21-,23-/m0/s1
InChIKeyJPPMMFNKXYTZHE-HARLFGEKSA-N
XLogP3.47
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one?
The IUPAC name of 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one (CID 54665768) is 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one is CCC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(OC)cc3)ccc1N(C)[C@H]2CO.
What is the InChIKey of 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one?
The InChIKey is JPPMMFNKXYTZHE-HARLFGEKSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-4-22(27)25-12-11-18-21(14-26)24(2)20-10-7-16(13-19(20)23(18)25)15-5-8-17(28-3)9-6-15/h5-10,13,18,21,23,26H,4,11-12,14H2,1-3H3/t18-,21-,23-/m0/s1.
What are the key properties of 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one?
1-[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one has a molecular weight of 380.49 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one is sourced from PubChem (CID 54665768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).