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

C17H28N4 — CID 135823722

IUPAC(4aS,8aR)-2-propylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]
SMILESCCCc1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2
InChIInChI=1S/C17H28N4/c1-2-8-15-19-16-18-14-10-5-4-9-13(14)17(21(16)20-15)11-6-3-7-12-17/h13-14H,2-12H2,1H3,(H,18,19,20)/t13-,14+/m1/s1
InChIKeyOVMUIPOJGQFVJX-KGLIPLIRSA-N
MW288.44 g/mol
LogP3.87
Rot. Bonds2

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

(4aS,8aR)-2-propylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] (PubChem CID 135823722) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is (4aS,8aR)-2-propylspiro[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-propylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]
PubChem CID135823722
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name(4aS,8aR)-2-propylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]
SMILESCCCc1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2
InChIInChI=1S/C17H28N4/c1-2-8-15-19-16-18-14-10-5-4-9-13(14)17(21(16)20-15)11-6-3-7-12-17/h13-14H,2-12H2,1H3,(H,18,19,20)/t13-,14+/m1/s1
InChIKeyOVMUIPOJGQFVJX-KGLIPLIRSA-N
XLogP3.87
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-2-propylspiro[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-propylspiro[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-propylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] (CID 135823722) is (4aS,8aR)-2-propylspiro[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-propylspiro[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-propylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] is CCCc1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2.
What is the InChIKey of (4aS,8aR)-2-propylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]?
The InChIKey is OVMUIPOJGQFVJX-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H28N4/c1-2-8-15-19-16-18-14-10-5-4-9-13(14)17(21(16)20-15)11-6-3-7-12-17/h13-14H,2-12H2,1H3,(H,18,19,20)/t13-,14+/m1/s1.
What are the key properties of (4aS,8aR)-2-propylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]?
(4aS,8aR)-2-propylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] has a molecular weight of 288.44 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-propylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] is sourced from PubChem (CID 135823722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).