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

C21H32N2O3S — CID 14307692

IUPAC(8aR,12aS,13aS)-3-methoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCOc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)CC(C)C)[C@H]3C[C@@H]21
InChIInChI=1S/C21H32N2O3S/c1-15(2)14-27(24,25)23-9-4-5-17-13-22-10-8-16-11-18(26-3)6-7-19(16)21(22)12-20(17)23/h6-7,11,15,17,20-21H,4-5,8-10,12-14H2,1-3H3/t17-,20+,21+/m1/s1
InChIKeyCMOXNZXWKQGVGP-QMMLZNLJSA-N
MW392.57 g/mol
LogP3.06
Rot. Bonds4

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

(8aR,12aS,13aS)-3-methoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 14307692) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is (8aR,12aS,13aS)-3-methoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

Compound Name(8aR,12aS,13aS)-3-methoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID14307692
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name(8aR,12aS,13aS)-3-methoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCOc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)CC(C)C)[C@H]3C[C@@H]21
InChIInChI=1S/C21H32N2O3S/c1-15(2)14-27(24,25)23-9-4-5-17-13-22-10-8-16-11-18(26-3)6-7-19(16)21(22)12-20(17)23/h6-7,11,15,17,20-21H,4-5,8-10,12-14H2,1-3H3/t17-,20+,21+/m1/s1
InChIKeyCMOXNZXWKQGVGP-QMMLZNLJSA-N
XLogP3.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8aR,12aS,13aS)-3-methoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS,13aS)-3-methoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The IUPAC name of (8aR,12aS,13aS)-3-methoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 14307692) is (8aR,12aS,13aS)-3-methoxy-12-(2-methylpropylsulfonyl)-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)-3-methoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The canonical SMILES for (8aR,12aS,13aS)-3-methoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is COc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)CC(C)C)[C@H]3C[C@@H]21.
What is the InChIKey of (8aR,12aS,13aS)-3-methoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is CMOXNZXWKQGVGP-QMMLZNLJSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-15(2)14-27(24,25)23-9-4-5-17-13-22-10-8-16-11-18(26-3)6-7-19(16)21(22)12-20(17)23/h6-7,11,15,17,20-21H,4-5,8-10,12-14H2,1-3H3/t17-,20+,21+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-3-methoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aS)-3-methoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 392.57 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-3-methoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 14307692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).