(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

C27H31N5O2 — CID 74069390

IUPAC(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
SMILESCOc1cccc(C(=O)N2c3nc(-c4cccnc4)nn3C3(CCCCC3)C3CCCCC32)c1
InChIInChI=1S/C27H31N5O2/c1-34-21-11-7-9-19(17-21)25(33)31-23-13-4-3-12-22(23)27(14-5-2-6-15-27)32-26(31)29-24(30-32)20-10-8-16-28-18-20/h7-11,16-18,22-23H,2-6,12-15H2,1H3
InChIKeyVYKGVAKLIDEISR-UHFFFAOYSA-N
MW457.58 g/mol
LogP5.23
Rot. Bonds3

About (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

(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 (PubChem CID 74069390) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID74069390
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name(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
SMILESCOc1cccc(C(=O)N2c3nc(-c4cccnc4)nn3C3(CCCCC3)C3CCCCC32)c1
InChIInChI=1S/C27H31N5O2/c1-34-21-11-7-9-19(17-21)25(33)31-23-13-4-3-12-22(23)27(14-5-2-6-15-27)32-26(31)29-24(30-32)20-10-8-16-28-18-20/h7-11,16-18,22-23H,2-6,12-15H2,1H3
InChIKeyVYKGVAKLIDEISR-UHFFFAOYSA-N
XLogP5.23
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone
CID 74069375
[(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
(2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone
CID 75157177
(3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone
CID 73220499
(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
(4-hydroxy-1-azaspiro[4.4]nonan-1-yl)-(3-methoxyphenyl)methanone
CID 122135977
1-[2-(furan-2-yl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]butan-1-one
CID 73220477
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
[(3aS,7aS)-2-pyridin-3-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 51595808
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
3-[1-cyclopentyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 146145846
(2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone
CID 74069348

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(C(=O)N2c3nc(-c4cccnc4)nn3C3(CCCCC3)C3CCCCC32)c1.
What is the InChIKey of (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?
The InChIKey is VYKGVAKLIDEISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-34-21-11-7-9-19(17-21)25(33)31-23-13-4-3-12-22(23)27(14-5-2-6-15-27)32-26(31)29-24(30-32)20-10-8-16-28-18-20/h7-11,16-18,22-23H,2-6,12-15H2,1H3.
What are the key properties of (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?
(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 has a molecular weight of 457.58 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 74069390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).