(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

C24H40N4O5S2 — CID 67881723

IUPAC(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCC(C)Oc1ccc2c(c1)CCN1C[C@@H]3CCCN(S(=O)(=O)CCCNS(=O)(=O)N(C)C)[C@@H]3C[C@@H]21
InChIInChI=1S/C24H40N4O5S2/c1-18(2)33-21-8-9-22-19(15-21)10-13-27-17-20-7-5-12-28(23(20)16-24(22)27)34(29,30)14-6-11-25-35(31,32)26(3)4/h8-9,15,18,20,23-25H,5-7,10-14,16-17H2,1-4H3/t20-,23+,24-/m0/s1
InChIKeyOIUQJUBGZHECPB-ZTCOLXNVSA-N
MW528.74 g/mol
LogP1.97
Rot. Bonds9

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

(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 67881723) has the molecular formula C24H40N4O5S2 and a molecular weight of 528.74 g/mol. Its IUPAC name is (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

Compound Name(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID67881723
Molecular FormulaC24H40N4O5S2
Molecular Weight528.74 g/mol
Exact Mass528.24
IUPAC Name(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCC(C)Oc1ccc2c(c1)CCN1C[C@@H]3CCCN(S(=O)(=O)CCCNS(=O)(=O)N(C)C)[C@@H]3C[C@@H]21
InChIInChI=1S/C24H40N4O5S2/c1-18(2)33-21-8-9-22-19(15-21)10-13-27-17-20-7-5-12-28(23(20)16-24(22)27)34(29,30)14-6-11-25-35(31,32)26(3)4/h8-9,15,18,20,23-25H,5-7,10-14,16-17H2,1-4H3/t20-,23+,24-/m0/s1
InChIKeyOIUQJUBGZHECPB-ZTCOLXNVSA-N
XLogP1.97
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.74
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-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 (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The IUPAC name of (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 67881723) is (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.
What is the SMILES notation for (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The canonical SMILES for (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is CC(C)Oc1ccc2c(c1)CCN1C[C@@H]3CCCN(S(=O)(=O)CCCNS(=O)(=O)N(C)C)[C@@H]3C[C@@H]21.
What is the InChIKey of (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is OIUQJUBGZHECPB-ZTCOLXNVSA-N. The full InChI is InChI=1S/C24H40N4O5S2/c1-18(2)33-21-8-9-22-19(15-21)10-13-27-17-20-7-5-12-28(23(20)16-24(22)27)34(29,30)14-6-11-25-35(31,32)26(3)4/h8-9,15,18,20,23-25H,5-7,10-14,16-17H2,1-4H3/t20-,23+,24-/m0/s1.
What are the key properties of (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 528.74 g/mol, XLogP of 1.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 67881723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).