(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]

C16H26N4 — CID 135823721

IUPAC(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]
SMILESCCc1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2
InChIInChI=1S/C16H26N4/c1-2-14-18-15-17-13-9-5-4-8-12(13)16(20(15)19-14)10-6-3-7-11-16/h12-13H,2-11H2,1H3,(H,17,18,19)/t12-,13+/m1/s1
InChIKeyUTTJAJLPKKAWDI-OLZOCXBDSA-N
MW274.41 g/mol
LogP3.48
Rot. Bonds1

About (4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]

(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] (PubChem CID 135823721) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is (4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane].

Molecular Properties

Compound Name(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]
PubChem CID135823721
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]
SMILESCCc1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2
InChIInChI=1S/C16H26N4/c1-2-14-18-15-17-13-9-5-4-8-12(13)16(20(15)19-14)10-6-3-7-11-16/h12-13H,2-11H2,1H3,(H,17,18,19)/t12-,13+/m1/s1
InChIKeyUTTJAJLPKKAWDI-OLZOCXBDSA-N
XLogP3.48
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]?
The IUPAC name of (4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] (CID 135823721) is (4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane].
What is the SMILES notation for (4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]?
The canonical SMILES for (4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] is CCc1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2.
What is the InChIKey of (4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]?
The InChIKey is UTTJAJLPKKAWDI-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H26N4/c1-2-14-18-15-17-13-9-5-4-8-12(13)16(20(15)19-14)10-6-3-7-11-16/h12-13H,2-11H2,1H3,(H,17,18,19)/t12-,13+/m1/s1.
What are the key properties of (4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]?
(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] has a molecular weight of 274.41 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] is sourced from PubChem (CID 135823721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).