(6aR)-3-(cyclohexylmethyl)-4-ethyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine

C20H31N3 — CID 134265833

IUPAC(6aR)-3-(cyclohexylmethyl)-4-ethyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
SMILESCCc1c(CC2CCCCC2)cnc2c1CC[C@@H]1CNCCN21
InChIInChI=1S/C20H31N3/c1-2-18-16(12-15-6-4-3-5-7-15)13-22-20-19(18)9-8-17-14-21-10-11-23(17)20/h13,15,17,21H,2-12,14H2,1H3/t17-/m1/s1
InChIKeyVDZXAROYSVTVCJ-QGZVFWFLSA-N
MW313.49 g/mol
LogP3.49
Rot. Bonds3

About (6aR)-3-(cyclohexylmethyl)-4-ethyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine

(6aR)-3-(cyclohexylmethyl)-4-ethyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine (PubChem CID 134265833) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is (6aR)-3-(cyclohexylmethyl)-4-ethyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine.

Molecular Properties

Compound Name(6aR)-3-(cyclohexylmethyl)-4-ethyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
PubChem CID134265833
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC Name(6aR)-3-(cyclohexylmethyl)-4-ethyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
SMILESCCc1c(CC2CCCCC2)cnc2c1CC[C@@H]1CNCCN21
InChIInChI=1S/C20H31N3/c1-2-18-16(12-15-6-4-3-5-7-15)13-22-20-19(18)9-8-17-14-21-10-11-23(17)20/h13,15,17,21H,2-12,14H2,1H3/t17-/m1/s1
InChIKeyVDZXAROYSVTVCJ-QGZVFWFLSA-N
XLogP3.49
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aR)-3-(cyclohexylmethyl)-4-ethyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine?
The IUPAC name of (6aR)-3-(cyclohexylmethyl)-4-ethyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine (CID 134265833) is (6aR)-3-(cyclohexylmethyl)-4-ethyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine.
What is the SMILES notation for (6aR)-3-(cyclohexylmethyl)-4-ethyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine?
The canonical SMILES for (6aR)-3-(cyclohexylmethyl)-4-ethyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine is CCc1c(CC2CCCCC2)cnc2c1CC[C@@H]1CNCCN21.
What is the InChIKey of (6aR)-3-(cyclohexylmethyl)-4-ethyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine?
The InChIKey is VDZXAROYSVTVCJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H31N3/c1-2-18-16(12-15-6-4-3-5-7-15)13-22-20-19(18)9-8-17-14-21-10-11-23(17)20/h13,15,17,21H,2-12,14H2,1H3/t17-/m1/s1.
What are the key properties of (6aR)-3-(cyclohexylmethyl)-4-ethyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine?
(6aR)-3-(cyclohexylmethyl)-4-ethyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine has a molecular weight of 313.49 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-3-(cyclohexylmethyl)-4-ethyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine is sourced from PubChem (CID 134265833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).