(8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

C21H31ClN2O3S — CID 57100122

IUPAC(8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCCOc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)CCCCl)[C@H]3C[C@@H]21
InChIInChI=1S/C21H31ClN2O3S/c1-2-27-18-6-7-19-16(13-18)8-11-23-15-17-5-3-10-24(20(17)14-21(19)23)28(25,26)12-4-9-22/h6-7,13,17,20-21H,2-5,8-12,14-15H2,1H3/t17-,20+,21+/m1/s1
InChIKeyXSXQXXWJRDOGKS-QMMLZNLJSA-N
MW427.01 g/mol
LogP3.43
Rot. Bonds6

About (8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

(8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 57100122) has the molecular formula C21H31ClN2O3S and a molecular weight of 427.01 g/mol. Its IUPAC name is (8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

Compound Name(8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID57100122
Molecular FormulaC21H31ClN2O3S
Molecular Weight427.01 g/mol
Exact Mass426.17
IUPAC Name(8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCCOc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)CCCCl)[C@H]3C[C@@H]21
InChIInChI=1S/C21H31ClN2O3S/c1-2-27-18-6-7-19-16(13-18)8-11-23-15-17-5-3-10-24(20(17)14-21(19)23)28(25,26)12-4-9-22/h6-7,13,17,20-21H,2-5,8-12,14-15H2,1H3/t17-,20+,21+/m1/s1
InChIKeyXSXQXXWJRDOGKS-QMMLZNLJSA-N
XLogP3.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.01
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The IUPAC name of (8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 57100122) is (8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.
What is the SMILES notation for (8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The canonical SMILES for (8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is CCOc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)CCCCl)[C@H]3C[C@@H]21.
What is the InChIKey of (8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is XSXQXXWJRDOGKS-QMMLZNLJSA-N. The full InChI is InChI=1S/C21H31ClN2O3S/c1-2-27-18-6-7-19-16(13-18)8-11-23-15-17-5-3-10-24(20(17)14-21(19)23)28(25,26)12-4-9-22/h6-7,13,17,20-21H,2-5,8-12,14-15H2,1H3/t17-,20+,21+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 427.01 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 57100122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).