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

C27H45N3O4S — CID 67881753

IUPAC3-[[(8aR,12aS,13aS)-2,3-dibutoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
SMILESCCCCOc1cc2c(cc1OCCCC)[C@@H]1C[C@H]3[C@H](CCCN3S(=O)(=O)CCCN)CN1CC2
InChIInChI=1S/C27H45N3O4S/c1-3-5-14-33-26-17-21-10-13-29-20-22-9-7-12-30(35(31,32)16-8-11-28)24(22)19-25(29)23(21)18-27(26)34-15-6-4-2/h17-18,22,24-25H,3-16,19-20,28H2,1-2H3/t22-,24+,25+/m1/s1
InChIKeyHIWCDIWWCWVMJC-VJTSUQJLSA-N
MW507.74 g/mol
LogP4.11
Rot. Bonds12

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

3-[[(8aR,12aS,13aS)-2,3-dibutoxy-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 67881753) has the molecular formula C27H45N3O4S and a molecular weight of 507.74 g/mol. Its IUPAC name is 3-[[(8aR,12aS,13aS)-2,3-dibutoxy-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-[[(8aR,12aS,13aS)-2,3-dibutoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
PubChem CID67881753
Molecular FormulaC27H45N3O4S
Molecular Weight507.74 g/mol
Exact Mass507.31
IUPAC Name3-[[(8aR,12aS,13aS)-2,3-dibutoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
SMILESCCCCOc1cc2c(cc1OCCCC)[C@@H]1C[C@H]3[C@H](CCCN3S(=O)(=O)CCCN)CN1CC2
InChIInChI=1S/C27H45N3O4S/c1-3-5-14-33-26-17-21-10-13-29-20-22-9-7-12-30(35(31,32)16-8-11-28)24(22)19-25(29)23(21)18-27(26)34-15-6-4-2/h17-18,22,24-25H,3-16,19-20,28H2,1-2H3/t22-,24+,25+/m1/s1
InChIKeyHIWCDIWWCWVMJC-VJTSUQJLSA-N
XLogP4.11
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.74
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[(8aR,12aS,13aS)-2,3-dibutoxy-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-[[(8aR,12aS,13aS)-2,3-dibutoxy-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-[[(8aR,12aS,13aS)-2,3-dibutoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine (CID 67881753) is 3-[[(8aR,12aS,13aS)-2,3-dibutoxy-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-[[(8aR,12aS,13aS)-2,3-dibutoxy-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-[[(8aR,12aS,13aS)-2,3-dibutoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine is CCCCOc1cc2c(cc1OCCCC)[C@@H]1C[C@H]3[C@H](CCCN3S(=O)(=O)CCCN)CN1CC2.
What is the InChIKey of 3-[[(8aR,12aS,13aS)-2,3-dibutoxy-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 HIWCDIWWCWVMJC-VJTSUQJLSA-N. The full InChI is InChI=1S/C27H45N3O4S/c1-3-5-14-33-26-17-21-10-13-29-20-22-9-7-12-30(35(31,32)16-8-11-28)24(22)19-25(29)23(21)18-27(26)34-15-6-4-2/h17-18,22,24-25H,3-16,19-20,28H2,1-2H3/t22-,24+,25+/m1/s1.
What are the key properties of 3-[[(8aR,12aS,13aS)-2,3-dibutoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine?
3-[[(8aR,12aS,13aS)-2,3-dibutoxy-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 507.74 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8aR,12aS,13aS)-2,3-dibutoxy-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 67881753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).