(8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine

C16H21BrN2 — CID 57203888

IUPAC(8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
SMILESBrc1ccc2c(c1)CCN1C[C@@H]3CCCN[C@@H]3C[C@H]21
InChIInChI=1S/C16H21BrN2/c17-13-3-4-14-11(8-13)5-7-19-10-12-2-1-6-18-15(12)9-16(14)19/h3-4,8,12,15-16,18H,1-2,5-7,9-10H2/t12-,15+,16+/m0/s1
InChIKeyKSJMDFFIUCENQI-APHBMKBZSA-N
MW321.26 g/mol
LogP3.12
Rot. Bonds

About (8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine

(8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 57203888) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is (8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

Compound Name(8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
PubChem CID57203888
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name(8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
SMILESBrc1ccc2c(c1)CCN1C[C@@H]3CCCN[C@@H]3C[C@H]21
InChIInChI=1S/C16H21BrN2/c17-13-3-4-14-11(8-13)5-7-19-10-12-2-1-6-18-15(12)9-16(14)19/h3-4,8,12,15-16,18H,1-2,5-7,9-10H2/t12-,15+,16+/m0/s1
InChIKeyKSJMDFFIUCENQI-APHBMKBZSA-N
XLogP3.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The IUPAC name of (8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine (CID 57203888) is (8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine.
What is the SMILES notation for (8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The canonical SMILES for (8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine is Brc1ccc2c(c1)CCN1C[C@@H]3CCCN[C@@H]3C[C@H]21.
What is the InChIKey of (8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is KSJMDFFIUCENQI-APHBMKBZSA-N. The full InChI is InChI=1S/C16H21BrN2/c17-13-3-4-14-11(8-13)5-7-19-10-12-2-1-6-18-15(12)9-16(14)19/h3-4,8,12,15-16,18H,1-2,5-7,9-10H2/t12-,15+,16+/m0/s1.
What are the key properties of (8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
(8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 321.26 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 57203888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).