(4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline

C28H28N2 — CID 11303938

IUPAC(4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
SMILESc1ccc2c(C3N[C@@H]4CCCC[C@H]4NC3c3cccc4ccccc34)cccc2c1
InChIInChI=1S/C28H28N2/c1-3-13-21-19(9-1)11-7-15-23(21)27-28(30-26-18-6-5-17-25(26)29-27)24-16-8-12-20-10-2-4-14-22(20)24/h1-4,7-16,25-30H,5-6,17-18H2/t25-,26-,27?,28?/m1/s1
InChIKeyHWIPIEWQFAPIAF-XPALAHHGSA-N
MW392.55 g/mol
LogP6.28
Rot. Bonds2

About (4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline

(4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline (PubChem CID 11303938) has the molecular formula C28H28N2 and a molecular weight of 392.55 g/mol. Its IUPAC name is (4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline.

Molecular Properties

Compound Name(4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
PubChem CID11303938
Molecular FormulaC28H28N2
Molecular Weight392.55 g/mol
Exact Mass392.23
IUPAC Name(4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
SMILESc1ccc2c(C3N[C@@H]4CCCC[C@H]4NC3c3cccc4ccccc34)cccc2c1
InChIInChI=1S/C28H28N2/c1-3-13-21-19(9-1)11-7-15-23(21)27-28(30-26-18-6-5-17-25(26)29-27)24-16-8-12-20-10-2-4-14-22(20)24/h1-4,7-16,25-30H,5-6,17-18H2/t25-,26-,27?,28?/m1/s1
InChIKeyHWIPIEWQFAPIAF-XPALAHHGSA-N
XLogP6.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline?
The IUPAC name of (4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline (CID 11303938) is (4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline.
What is the SMILES notation for (4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline?
The canonical SMILES for (4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline is c1ccc2c(C3N[C@@H]4CCCC[C@H]4NC3c3cccc4ccccc34)cccc2c1.
What is the InChIKey of (4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline?
The InChIKey is HWIPIEWQFAPIAF-XPALAHHGSA-N. The full InChI is InChI=1S/C28H28N2/c1-3-13-21-19(9-1)11-7-15-23(21)27-28(30-26-18-6-5-17-25(26)29-27)24-16-8-12-20-10-2-4-14-22(20)24/h1-4,7-16,25-30H,5-6,17-18H2/t25-,26-,27?,28?/m1/s1.
What are the key properties of (4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline?
(4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline has a molecular weight of 392.55 g/mol, XLogP of 6.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline is sourced from PubChem (CID 11303938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).