(4-chloro-3-methoxyphenyl)-[2-(2H-tetrazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methanone

C16H18ClN5O2 — CID 166313552

IUPAC(4-chloro-3-methoxyphenyl)-[2-(2H-tetrazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC3c2nn[nH]n2)ccc1Cl
InChIInChI=1S/C16H18ClN5O2/c1-24-13-8-10(2-3-12(13)17)15(23)22-6-4-16(5-7-22)9-11(16)14-18-20-21-19-14/h2-3,8,11H,4-7,9H2,1H3,(H,18,19,20,21)
InChIKeyBGSGVAKCDVMNRW-UHFFFAOYSA-N
MW347.81 g/mol
LogP2.27
Rot. Bonds3

About (4-chloro-3-methoxyphenyl)-[2-(2H-tetrazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methanone

(4-chloro-3-methoxyphenyl)-[2-(2H-tetrazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methanone (PubChem CID 166313552) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is (4-chloro-3-methoxyphenyl)-[2-(2H-tetrazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-methoxyphenyl)-[2-(2H-tetrazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methanone
PubChem CID166313552
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name(4-chloro-3-methoxyphenyl)-[2-(2H-tetrazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC3c2nn[nH]n2)ccc1Cl
InChIInChI=1S/C16H18ClN5O2/c1-24-13-8-10(2-3-12(13)17)15(23)22-6-4-16(5-7-22)9-11(16)14-18-20-21-19-14/h2-3,8,11H,4-7,9H2,1H3,(H,18,19,20,21)
InChIKeyBGSGVAKCDVMNRW-UHFFFAOYSA-N
XLogP2.27
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-chloro-3-methoxyphenyl)-[2-(2H-tetrazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methanone with MolForge

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Related Compounds

1-(4-chloro-3-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512900
ethyl 2-[1-(4-chloro-3-methoxybenzoyl)piperidin-4-yl]acetate
CID 122156233
3,4-dichloro-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935184
1-(4-chloro-3-methoxyphenyl)-2-piperidin-4-yloxyethanone
CID 116571152
(3-ethoxy-4-methoxyphenyl)-piperazin-1-ylmethanone
CID 39260978
(3,4-dichlorophenyl)-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 113077951
(3,4-dichlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80707064
(4-chloro-3-methoxyphenyl)-cyclopropylmethanone
CID 79700352
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406157
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 108533479
4-methoxy-3-[4-[(2R)-6-(2H-triazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
CID 146504854
6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174768

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methoxyphenyl)-[2-(2H-tetrazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methanone?
The IUPAC name of (4-chloro-3-methoxyphenyl)-[2-(2H-tetrazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methanone (CID 166313552) is (4-chloro-3-methoxyphenyl)-[2-(2H-tetrazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methanone.
What is the SMILES notation for (4-chloro-3-methoxyphenyl)-[2-(2H-tetrazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methanone?
The canonical SMILES for (4-chloro-3-methoxyphenyl)-[2-(2H-tetrazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methanone is COc1cc(C(=O)N2CCC3(CC2)CC3c2nn[nH]n2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methoxyphenyl)-[2-(2H-tetrazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methanone?
The InChIKey is BGSGVAKCDVMNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-24-13-8-10(2-3-12(13)17)15(23)22-6-4-16(5-7-22)9-11(16)14-18-20-21-19-14/h2-3,8,11H,4-7,9H2,1H3,(H,18,19,20,21).
What are the key properties of (4-chloro-3-methoxyphenyl)-[2-(2H-tetrazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methanone?
(4-chloro-3-methoxyphenyl)-[2-(2H-tetrazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methanone has a molecular weight of 347.81 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methoxyphenyl)-[2-(2H-tetrazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methanone is sourced from PubChem (CID 166313552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).