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

C17H28N4 — CID 135546821

IUPAC(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]
SMILESCC(C)c1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2
InChIInChI=1S/C17H28N4/c1-12(2)15-19-16-18-14-9-5-4-8-13(14)17(21(16)20-15)10-6-3-7-11-17/h12-14H,3-11H2,1-2H3,(H,18,19,20)/t13-,14+/m1/s1
InChIKeyZGUIUHFRDIBILQ-KGLIPLIRSA-N
MW288.44 g/mol
LogP4.05
Rot. Bonds1

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

(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] (PubChem CID 135546821) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is (4aS,8aR)-2-propan-2-ylspiro[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-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]
PubChem CID135546821
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]
SMILESCC(C)c1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2
InChIInChI=1S/C17H28N4/c1-12(2)15-19-16-18-14-9-5-4-8-13(14)17(21(16)20-15)10-6-3-7-11-17/h12-14H,3-11H2,1-2H3,(H,18,19,20)/t13-,14+/m1/s1
InChIKeyZGUIUHFRDIBILQ-KGLIPLIRSA-N
XLogP4.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-2-propan-2-ylspiro[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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Launch Full Analysis

Related Compounds

(4a'S,8a'R)-2'-propyl-4a',5',6',7',8',8a'-hexahydro-4'H-spiro[cyclohexane-1,9'-[1,2,4]triazolo[5,1-b]quinazoline]
CID 135823722
(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
2-Cyclohexyl-4A,5,6,7,8,8A-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-B]quinazoline-9,1'-cyclohexane]
CID 135823723
2-[2-Methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 66469543
2-(7-Methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 81234902
5-(1,2,3,4,4a,5,6,7,8,8a-Decahydroquinolin-2-yl)-2-methyl-1,2,4-triazol-3-amine
CID 104605561
2-propan-2-yl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexan-1-amine
CID 104628474
1-(1,2,3,4,4a,5,6,7,8,8a-Decahydronaphthalen-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119146144
1-(1,2,3,4,4a,5,6,7,8,8a-Decahydronaphthalen-2-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119146146
1-(3-Cyclohexylbutan-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119158280
1-(3-Cyclohexylbutan-2-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119158281
1-Ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(3-propan-2-ylcyclohexyl)guanidine;hydroiodide
CID 119158516

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-propan-2-ylspiro[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-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] (CID 135546821) is (4aS,8aR)-2-propan-2-ylspiro[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-propan-2-ylspiro[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-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] is CC(C)c1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2.
What is the InChIKey of (4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]?
The InChIKey is ZGUIUHFRDIBILQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H28N4/c1-12(2)15-19-16-18-14-9-5-4-8-13(14)17(21(16)20-15)10-6-3-7-11-17/h12-14H,3-11H2,1-2H3,(H,18,19,20)/t13-,14+/m1/s1.
What are the key properties of (4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]?
(4aS,8aR)-2-propan-2-ylspiro[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 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] is sourced from PubChem (CID 135546821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).