(4aS,8aR)-2-pyridin-3-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]

C19H25N5 — CID 135823724

IUPAC(4aS,8aR)-2-pyridin-3-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]
SMILESc1cncc(-c2nc3n(n2)C2(CCCCC2)[C@@H]2CCCC[C@@H]2N3)c1
InChIInChI=1S/C19H25N5/c1-4-10-19(11-5-1)15-8-2-3-9-16(15)21-18-22-17(23-24(18)19)14-7-6-12-20-13-14/h6-7,12-13,15-16H,1-5,8-11H2,(H,21,22,23)/t15-,16+/m1/s1
InChIKeyFTUPQLLFAQSETF-CVEARBPZSA-N
MW323.44 g/mol
LogP3.98
Rot. Bonds1

About (4aS,8aR)-2-pyridin-3-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]

(4aS,8aR)-2-pyridin-3-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] (PubChem CID 135823724) has the molecular formula C19H25N5 and a molecular weight of 323.44 g/mol. Its IUPAC name is (4aS,8aR)-2-pyridin-3-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-pyridin-3-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]
PubChem CID135823724
Molecular FormulaC19H25N5
Molecular Weight323.44 g/mol
Exact Mass323.21
IUPAC Name(4aS,8aR)-2-pyridin-3-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]
SMILESc1cncc(-c2nc3n(n2)C2(CCCCC2)[C@@H]2CCCC[C@@H]2N3)c1
InChIInChI=1S/C19H25N5/c1-4-10-19(11-5-1)15-8-2-3-9-16(15)21-18-22-17(23-24(18)19)14-7-6-12-20-13-14/h6-7,12-13,15-16H,1-5,8-11H2,(H,21,22,23)/t15-,16+/m1/s1
InChIKeyFTUPQLLFAQSETF-CVEARBPZSA-N
XLogP3.98
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-2-pyridin-3-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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Related Compounds

(3-methoxyphenyl)-(2-pyridin-3-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone
CID 74069390
7-(1-methylcyclopropyl)-2-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136840169
[(4aS,8aR)-2-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-phenylmethanone
CID 46269563
1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one
CID 74069259
3-[1-cyclopentyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 146145846
9-(4-chlorophenyl)-2-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685827
7-amino-5-(4-fluorophenyl)-2-pyridin-3-yl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 155810346
9-(1,3-benzodioxol-5-yl)-2-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135681267
5-(2,2-dimethylcyclohexyl)-4-pyridin-3-yl-1H-pyrazol-3-amine
CID 107179267
4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 60920970
3-(2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-14-enyl)pyridine
CID 76533728
7-(2-fluorophenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-amine
CID 135922403

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-pyridin-3-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-pyridin-3-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] (CID 135823724) is (4aS,8aR)-2-pyridin-3-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-pyridin-3-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-pyridin-3-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane] is c1cncc(-c2nc3n(n2)C2(CCCCC2)[C@@H]2CCCC[C@@H]2N3)c1.
What is the InChIKey of (4aS,8aR)-2-pyridin-3-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]?
The InChIKey is FTUPQLLFAQSETF-CVEARBPZSA-N. The full InChI is InChI=1S/C19H25N5/c1-4-10-19(11-5-1)15-8-2-3-9-16(15)21-18-22-17(23-24(18)19)14-7-6-12-20-13-14/h6-7,12-13,15-16H,1-5,8-11H2,(H,21,22,23)/t15-,16+/m1/s1.
What are the key properties of (4aS,8aR)-2-pyridin-3-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]?
(4aS,8aR)-2-pyridin-3-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 323.44 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-pyridin-3-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 135823724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).