3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine

C21H33N3O3S — CID 67881754

IUPAC3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
SMILESCCOc1ccc2c(c1)CCN1C[C@@H]3CCCN(S(=O)(=O)CCCN)[C@@H]3C[C@@H]21
InChIInChI=1S/C21H33N3O3S/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,2-5,8-12,14-15,22H2,1H3/t17-,20+,21-/m0/s1
InChIKeyRAOJESUOKZYMRP-WMQCIHAUSA-N
MW407.58 g/mol
LogP2.15
Rot. Bonds6

About 3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine

3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine (PubChem CID 67881754) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine.

Molecular Properties

Compound Name3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
PubChem CID67881754
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
SMILESCCOc1ccc2c(c1)CCN1C[C@@H]3CCCN(S(=O)(=O)CCCN)[C@@H]3C[C@@H]21
InChIInChI=1S/C21H33N3O3S/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,2-5,8-12,14-15,22H2,1H3/t17-,20+,21-/m0/s1
InChIKeyRAOJESUOKZYMRP-WMQCIHAUSA-N
XLogP2.15
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine?
The IUPAC name of 3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine (CID 67881754) is 3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine.
What is the SMILES notation for 3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine?
The canonical SMILES for 3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine is CCOc1ccc2c(c1)CCN1C[C@@H]3CCCN(S(=O)(=O)CCCN)[C@@H]3C[C@@H]21.
What is the InChIKey of 3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine?
The InChIKey is RAOJESUOKZYMRP-WMQCIHAUSA-N. The full InChI is InChI=1S/C21H33N3O3S/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,2-5,8-12,14-15,22H2,1H3/t17-,20+,21-/m0/s1.
What are the key properties of 3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine?
3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine has a molecular weight of 407.58 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine is sourced from PubChem (CID 67881754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).