(8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide

C31H43N3O2 — CID 18636304

IUPAC(8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
SMILESCCCCCCOc1ccc2c(c1)CCN1C[C@H]3CCCN(C(=O)NCCc4ccccc4)[C@H]3C[C@H]21
InChIInChI=1S/C31H43N3O2/c1-2-3-4-8-20-36-27-13-14-28-25(21-27)16-19-33-23-26-12-9-18-34(29(26)22-30(28)33)31(35)32-17-15-24-10-6-5-7-11-24/h5-7,10-11,13-14,21,26,29-30H,2-4,8-9,12,15-20,22-23H2,1H3,(H,32,35)/t26-,29+,30-/m1/s1
InChIKeyBNJKWBOYEUMGAK-JJZPZGAKSA-N
MW489.70 g/mol
LogP5.98
Rot. Bonds9

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

(8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide (PubChem CID 18636304) has the molecular formula C31H43N3O2 and a molecular weight of 489.70 g/mol. Its IUPAC name is (8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide.

Molecular Properties

Compound Name(8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
PubChem CID18636304
Molecular FormulaC31H43N3O2
Molecular Weight489.70 g/mol
Exact Mass489.34
IUPAC Name(8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
SMILESCCCCCCOc1ccc2c(c1)CCN1C[C@H]3CCCN(C(=O)NCCc4ccccc4)[C@H]3C[C@H]21
InChIInChI=1S/C31H43N3O2/c1-2-3-4-8-20-36-27-13-14-28-25(21-27)16-19-33-23-26-12-9-18-34(29(26)22-30(28)33)31(35)32-17-15-24-10-6-5-7-11-24/h5-7,10-11,13-14,21,26,29-30H,2-4,8-9,12,15-20,22-23H2,1H3,(H,32,35)/t26-,29+,30-/m1/s1
InChIKeyBNJKWBOYEUMGAK-JJZPZGAKSA-N
XLogP5.98
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
The IUPAC name of (8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide (CID 18636304) is (8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide.
What is the SMILES notation for (8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
The canonical SMILES for (8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide is CCCCCCOc1ccc2c(c1)CCN1C[C@H]3CCCN(C(=O)NCCc4ccccc4)[C@H]3C[C@H]21.
What is the InChIKey of (8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
The InChIKey is BNJKWBOYEUMGAK-JJZPZGAKSA-N. The full InChI is InChI=1S/C31H43N3O2/c1-2-3-4-8-20-36-27-13-14-28-25(21-27)16-19-33-23-26-12-9-18-34(29(26)22-30(28)33)31(35)32-17-15-24-10-6-5-7-11-24/h5-7,10-11,13-14,21,26,29-30H,2-4,8-9,12,15-20,22-23H2,1H3,(H,32,35)/t26-,29+,30-/m1/s1.
What are the key properties of (8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
(8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide has a molecular weight of 489.70 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide is sourced from PubChem (CID 18636304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).