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

C27H46N4O6S2 — CID 67881422

IUPAC(8aR,12aS,13aS)-2,3-dibutoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCCCCOc1cc2c(cc1OCCCC)[C@@H]1C[C@H]3[C@H](CCCN3S(=O)(=O)CCCNS(N)(=O)=O)CN1CC2
InChIInChI=1S/C27H46N4O6S2/c1-3-5-14-36-26-17-21-10-13-30-20-22-9-7-12-31(38(32,33)16-8-11-29-39(28,34)35)24(22)19-25(30)23(21)18-27(26)37-15-6-4-2/h17-18,22,24-25,29H,3-16,19-20H2,1-2H3,(H2,28,34,35)/t22-,24+,25+/m1/s1
InChIKeyZNNDQXORGHBXAZ-VJTSUQJLSA-N
MW586.82 g/mol
LogP2.94
Rot. Bonds14

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

(8aR,12aS,13aS)-2,3-dibutoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 67881422) has the molecular formula C27H46N4O6S2 and a molecular weight of 586.82 g/mol. Its IUPAC name is (8aR,12aS,13aS)-2,3-dibutoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

Compound Name(8aR,12aS,13aS)-2,3-dibutoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID67881422
Molecular FormulaC27H46N4O6S2
Molecular Weight586.82 g/mol
Exact Mass586.29
IUPAC Name(8aR,12aS,13aS)-2,3-dibutoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCCCCOc1cc2c(cc1OCCCC)[C@@H]1C[C@H]3[C@H](CCCN3S(=O)(=O)CCCNS(N)(=O)=O)CN1CC2
InChIInChI=1S/C27H46N4O6S2/c1-3-5-14-36-26-17-21-10-13-30-20-22-9-7-12-31(38(32,33)16-8-11-29-39(28,34)35)24(22)19-25(30)23(21)18-27(26)37-15-6-4-2/h17-18,22,24-25,29H,3-16,19-20H2,1-2H3,(H2,28,34,35)/t22-,24+,25+/m1/s1
InChIKeyZNNDQXORGHBXAZ-VJTSUQJLSA-N
XLogP2.94
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.82
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8aR,12aS,13aS)-2,3-dibutoxy-12-[3-(sulfamoylamino)propylsulfonyl]-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)-2,3-dibutoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The IUPAC name of (8aR,12aS,13aS)-2,3-dibutoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 67881422) is (8aR,12aS,13aS)-2,3-dibutoxy-12-[3-(sulfamoylamino)propylsulfonyl]-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)-2,3-dibutoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The canonical SMILES for (8aR,12aS,13aS)-2,3-dibutoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is CCCCOc1cc2c(cc1OCCCC)[C@@H]1C[C@H]3[C@H](CCCN3S(=O)(=O)CCCNS(N)(=O)=O)CN1CC2.
What is the InChIKey of (8aR,12aS,13aS)-2,3-dibutoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is ZNNDQXORGHBXAZ-VJTSUQJLSA-N. The full InChI is InChI=1S/C27H46N4O6S2/c1-3-5-14-36-26-17-21-10-13-30-20-22-9-7-12-31(38(32,33)16-8-11-29-39(28,34)35)24(22)19-25(30)23(21)18-27(26)37-15-6-4-2/h17-18,22,24-25,29H,3-16,19-20H2,1-2H3,(H2,28,34,35)/t22-,24+,25+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-2,3-dibutoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aS)-2,3-dibutoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 586.82 g/mol, XLogP of 2.94, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-2,3-dibutoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 67881422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).