(3R,7aS,11aR)-3-(hydroxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one

C13H21NO2 — CID 101010248

IUPAC(3R,7aS,11aR)-3-(hydroxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one
SMILESO=C1CC[C@@H]2CCCC[C@@]23CC[C@H](CO)N13
InChIInChI=1S/C13H21NO2/c15-9-11-6-8-13-7-2-1-3-10(13)4-5-12(16)14(11)13/h10-11,15H,1-9H2/t10-,11+,13+/m0/s1
InChIKeyKBJGSZSVNAROHK-DMDPSCGWSA-N
MW223.32 g/mol
LogP1.69
Rot. Bonds1

About (3R,7aS,11aR)-3-(hydroxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one

(3R,7aS,11aR)-3-(hydroxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one (PubChem CID 101010248) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (3R,7aS,11aR)-3-(hydroxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one.

Molecular Properties

Compound Name(3R,7aS,11aR)-3-(hydroxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one
PubChem CID101010248
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(3R,7aS,11aR)-3-(hydroxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one
SMILESO=C1CC[C@@H]2CCCC[C@@]23CC[C@H](CO)N13
InChIInChI=1S/C13H21NO2/c15-9-11-6-8-13-7-2-1-3-10(13)4-5-12(16)14(11)13/h10-11,15H,1-9H2/t10-,11+,13+/m0/s1
InChIKeyKBJGSZSVNAROHK-DMDPSCGWSA-N
XLogP1.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS,11aR)-3-(hydroxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one?
The IUPAC name of (3R,7aS,11aR)-3-(hydroxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one (CID 101010248) is (3R,7aS,11aR)-3-(hydroxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one.
What is the SMILES notation for (3R,7aS,11aR)-3-(hydroxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one?
The canonical SMILES for (3R,7aS,11aR)-3-(hydroxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one is O=C1CC[C@@H]2CCCC[C@@]23CC[C@H](CO)N13.
What is the InChIKey of (3R,7aS,11aR)-3-(hydroxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one?
The InChIKey is KBJGSZSVNAROHK-DMDPSCGWSA-N. The full InChI is InChI=1S/C13H21NO2/c15-9-11-6-8-13-7-2-1-3-10(13)4-5-12(16)14(11)13/h10-11,15H,1-9H2/t10-,11+,13+/m0/s1.
What are the key properties of (3R,7aS,11aR)-3-(hydroxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one?
(3R,7aS,11aR)-3-(hydroxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one has a molecular weight of 223.32 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS,11aR)-3-(hydroxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one is sourced from PubChem (CID 101010248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).