(3aR,5R,6R,7aS)-6-(dimethylamino)-2-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C21H29N3O2 — CID 175642375

IUPAC(3aR,5R,6R,7aS)-6-(dimethylamino)-2-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1ccc2cc(CO)c(N3C[C@H]4C[C@@H](N(C)C)[C@H](O)C[C@H]4C3)nc2c1
InChIInChI=1S/C21H29N3O2/c1-13-4-5-14-7-17(12-25)21(22-18(14)6-13)24-10-15-8-19(23(2)3)20(26)9-16(15)11-24/h4-7,15-16,19-20,25-26H,8-12H2,1-3H3/t15-,16+,19-,20-/m1/s1
InChIKeyAOUMIXCZGXSISZ-WOUAJJJCSA-N
MW355.48 g/mol
LogP2.17
Rot. Bonds3

About (3aR,5R,6R,7aS)-6-(dimethylamino)-2-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-(dimethylamino)-2-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 175642375) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(dimethylamino)-2-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(dimethylamino)-2-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID175642375
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(3aR,5R,6R,7aS)-6-(dimethylamino)-2-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1ccc2cc(CO)c(N3C[C@H]4C[C@@H](N(C)C)[C@H](O)C[C@H]4C3)nc2c1
InChIInChI=1S/C21H29N3O2/c1-13-4-5-14-7-17(12-25)21(22-18(14)6-13)24-10-15-8-19(23(2)3)20(26)9-16(15)11-24/h4-7,15-16,19-20,25-26H,8-12H2,1-3H3/t15-,16+,19-,20-/m1/s1
InChIKeyAOUMIXCZGXSISZ-WOUAJJJCSA-N
XLogP2.17
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-6-(dimethylamino)-2-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(dimethylamino)-2-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-(dimethylamino)-2-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 175642375) is (3aR,5R,6R,7aS)-6-(dimethylamino)-2-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(dimethylamino)-2-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(dimethylamino)-2-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1ccc2cc(CO)c(N3C[C@H]4C[C@@H](N(C)C)[C@H](O)C[C@H]4C3)nc2c1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(dimethylamino)-2-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is AOUMIXCZGXSISZ-WOUAJJJCSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-13-4-5-14-7-17(12-25)21(22-18(14)6-13)24-10-15-8-19(23(2)3)20(26)9-16(15)11-24/h4-7,15-16,19-20,25-26H,8-12H2,1-3H3/t15-,16+,19-,20-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(dimethylamino)-2-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-(dimethylamino)-2-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 355.48 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(dimethylamino)-2-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 175642375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).