[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone

C25H25N3O3 — CID 54665658

IUPAC[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
SMILESCOc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccn2)[C@@H](CO)N3)c1
InChIInChI=1S/C25H25N3O3/c1-31-18-6-4-5-16(13-18)17-8-9-21-20(14-17)24-19(23(15-29)27-21)10-12-28(24)25(30)22-7-2-3-11-26-22/h2-9,11,13-14,19,23-24,27,29H,10,12,15H2,1H3/t19-,23+,24-/m0/s1
InChIKeyRMCUWMYAWGUVMU-IEXUWNMDSA-N
MW415.49 g/mol
LogP3.75
Rot. Bonds4

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

[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone (PubChem CID 54665658) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
PubChem CID54665658
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
SMILESCOc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccn2)[C@@H](CO)N3)c1
InChIInChI=1S/C25H25N3O3/c1-31-18-6-4-5-16(13-18)17-8-9-21-20(14-17)24-19(23(15-29)27-21)10-12-28(24)25(30)22-7-2-3-11-26-22/h2-9,11,13-14,19,23-24,27,29H,10,12,15H2,1H3/t19-,23+,24-/m0/s1
InChIKeyRMCUWMYAWGUVMU-IEXUWNMDSA-N
XLogP3.75
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone (CID 54665658) is [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone is COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccn2)[C@@H](CO)N3)c1.
What is the InChIKey of [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is RMCUWMYAWGUVMU-IEXUWNMDSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-31-18-6-4-5-16(13-18)17-8-9-21-20(14-17)24-19(23(15-29)27-21)10-12-28(24)25(30)22-7-2-3-11-26-22/h2-9,11,13-14,19,23-24,27,29H,10,12,15H2,1H3/t19-,23+,24-/m0/s1.
What are the key properties of [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone?
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 415.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 54665658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).