(3aR,5R,6R,7aS)-2-(6-chloro-8-methylquinolin-4-yl)-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C23H31ClN4O — CID 172665187

IUPAC(3aR,5R,6R,7aS)-2-(6-chloro-8-methylquinolin-4-yl)-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1cc(Cl)cc2c(N3C[C@H]4C[C@@H](N5CCN(C)CC5)[C@H](O)C[C@H]4C3)ccnc12
InChIInChI=1S/C23H31ClN4O/c1-15-9-18(24)12-19-20(3-4-25-23(15)19)28-13-16-10-21(22(29)11-17(16)14-28)27-7-5-26(2)6-8-27/h3-4,9,12,16-17,21-22,29H,5-8,10-11,13-14H2,1-2H3/t16-,17+,21-,22-/m1/s1
InChIKeyKMYPGJYOLHBRQQ-WOSNLTMFSA-N
MW414.98 g/mol
LogP3.02
Rot. Bonds2

About (3aR,5R,6R,7aS)-2-(6-chloro-8-methylquinolin-4-yl)-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-(6-chloro-8-methylquinolin-4-yl)-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172665187) has the molecular formula C23H31ClN4O and a molecular weight of 414.98 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-(6-chloro-8-methylquinolin-4-yl)-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-(6-chloro-8-methylquinolin-4-yl)-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172665187
Molecular FormulaC23H31ClN4O
Molecular Weight414.98 g/mol
Exact Mass414.22
IUPAC Name(3aR,5R,6R,7aS)-2-(6-chloro-8-methylquinolin-4-yl)-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1cc(Cl)cc2c(N3C[C@H]4C[C@@H](N5CCN(C)CC5)[C@H](O)C[C@H]4C3)ccnc12
InChIInChI=1S/C23H31ClN4O/c1-15-9-18(24)12-19-20(3-4-25-23(15)19)28-13-16-10-21(22(29)11-17(16)14-28)27-7-5-26(2)6-8-27/h3-4,9,12,16-17,21-22,29H,5-8,10-11,13-14H2,1-2H3/t16-,17+,21-,22-/m1/s1
InChIKeyKMYPGJYOLHBRQQ-WOSNLTMFSA-N
XLogP3.02
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-2-(6-chloro-8-methylquinolin-4-yl)-6-(4-methylpiperazin-1-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)-2-(6-chloro-8-methylquinolin-4-yl)-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-(6-chloro-8-methylquinolin-4-yl)-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172665187) is (3aR,5R,6R,7aS)-2-(6-chloro-8-methylquinolin-4-yl)-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-(6-chloro-8-methylquinolin-4-yl)-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-(6-chloro-8-methylquinolin-4-yl)-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1cc(Cl)cc2c(N3C[C@H]4C[C@@H](N5CCN(C)CC5)[C@H](O)C[C@H]4C3)ccnc12.
What is the InChIKey of (3aR,5R,6R,7aS)-2-(6-chloro-8-methylquinolin-4-yl)-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is KMYPGJYOLHBRQQ-WOSNLTMFSA-N. The full InChI is InChI=1S/C23H31ClN4O/c1-15-9-18(24)12-19-20(3-4-25-23(15)19)28-13-16-10-21(22(29)11-17(16)14-28)27-7-5-26(2)6-8-27/h3-4,9,12,16-17,21-22,29H,5-8,10-11,13-14H2,1-2H3/t16-,17+,21-,22-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-(6-chloro-8-methylquinolin-4-yl)-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-(6-chloro-8-methylquinolin-4-yl)-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 414.98 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-(6-chloro-8-methylquinolin-4-yl)-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172665187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).