(4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

C21H28Cl2N6O3 — CID 131953925

IUPAC(4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)n1)N1CCC2(CC1)CN(C(=O)C1CCC3NNNC3C1)C2
InChIInChI=1S/C21H28Cl2N6O3/c22-14-8-15(24-18(23)9-14)10-32-20(31)28-5-3-21(4-6-28)11-29(12-21)19(30)13-1-2-16-17(7-13)26-27-25-16/h8-9,13,16-17,25-27H,1-7,10-12H2
InChIKeyQECOFKJXWLHBML-UHFFFAOYSA-N
MW483.40 g/mol
LogP2.10
Rot. Bonds3

About (4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

(4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 131953925) has the molecular formula C21H28Cl2N6O3 and a molecular weight of 483.40 g/mol. Its IUPAC name is (4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name(4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID131953925
Molecular FormulaC21H28Cl2N6O3
Molecular Weight483.40 g/mol
Exact Mass482.16
IUPAC Name(4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)n1)N1CCC2(CC1)CN(C(=O)C1CCC3NNNC3C1)C2
InChIInChI=1S/C21H28Cl2N6O3/c22-14-8-15(24-18(23)9-14)10-32-20(31)28-5-3-21(4-6-28)11-29(12-21)19(30)13-1-2-16-17(7-13)26-27-25-16/h8-9,13,16-17,25-27H,1-7,10-12H2
InChIKeyQECOFKJXWLHBML-UHFFFAOYSA-N
XLogP2.10
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

(3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 131953926
[2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 131953944
[4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 72714566
(3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155802891
[4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 152820237
[1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155802887
1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone
CID 155802957
(E)-1-[(3aS,8aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 155802922
(4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155802989
[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155802888
1-[(3aS,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethanone
CID 155802945
(4-chloro-3-fluorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 72715526

Frequently Asked Questions

What is the IUPAC name of (4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of (4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 131953925) is (4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for (4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for (4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is O=C(OCc1cc(Cl)cc(Cl)n1)N1CCC2(CC1)CN(C(=O)C1CCC3NNNC3C1)C2.
What is the InChIKey of (4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is QECOFKJXWLHBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N6O3/c22-14-8-15(24-18(23)9-14)10-32-20(31)28-5-3-21(4-6-28)11-29(12-21)19(30)13-1-2-16-17(7-13)26-27-25-16/h8-9,13,16-17,25-27H,1-7,10-12H2.
What are the key properties of (4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
(4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 483.40 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 131953925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).