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

C20H32N4 — CID 135823723

IUPAC(4aS,8aR)-2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]
SMILESC1CCC(c2nc3n(n2)C2(CCCCC2)[C@@H]2CCCC[C@@H]2N3)CC1
InChIInChI=1S/C20H32N4/c1-3-9-15(10-4-1)18-22-19-21-17-12-6-5-11-16(17)20(24(19)23-18)13-7-2-8-14-20/h15-17H,1-14H2,(H,21,22,23)/t16-,17+/m1/s1
InChIKeyLXCZHDRDILZQKQ-SJORKVTESA-N
MW328.50 g/mol
LogP4.97
Rot. Bonds1

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

(4aS,8aR)-2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] (PubChem CID 135823723) has the molecular formula C20H32N4 and a molecular weight of 328.50 g/mol. Its IUPAC name is (4aS,8aR)-2-cyclohexylspiro[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-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]
PubChem CID135823723
Molecular FormulaC20H32N4
Molecular Weight328.50 g/mol
Exact Mass328.26
IUPAC Name(4aS,8aR)-2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]
SMILESC1CCC(c2nc3n(n2)C2(CCCCC2)[C@@H]2CCCC[C@@H]2N3)CC1
InChIInChI=1S/C20H32N4/c1-3-9-15(10-4-1)18-22-19-21-17-12-6-5-11-16(17)20(24(19)23-18)13-7-2-8-14-20/h15-17H,1-14H2,(H,21,22,23)/t16-,17+/m1/s1
InChIKeyLXCZHDRDILZQKQ-SJORKVTESA-N
XLogP4.97
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-2-cyclohexylspiro[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-cyclohexylspiro[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-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] (CID 135823723) is (4aS,8aR)-2-cyclohexylspiro[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-cyclohexylspiro[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-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] is C1CCC(c2nc3n(n2)C2(CCCCC2)[C@@H]2CCCC[C@@H]2N3)CC1.
What is the InChIKey of (4aS,8aR)-2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]?
The InChIKey is LXCZHDRDILZQKQ-SJORKVTESA-N. The full InChI is InChI=1S/C20H32N4/c1-3-9-15(10-4-1)18-22-19-21-17-12-6-5-11-16(17)20(24(19)23-18)13-7-2-8-14-20/h15-17H,1-14H2,(H,21,22,23)/t16-,17+/m1/s1.
What are the key properties of (4aS,8aR)-2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]?
(4aS,8aR)-2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] has a molecular weight of 328.50 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] is sourced from PubChem (CID 135823723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).