(3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

C22H25N7O — CID 129264850

IUPAC(3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCC[C@@H](C(C)=O)[C@H](Cc1ccc(-c2ccc3nnn(C)c3c2)cc1)c1nn[nH]n1
InChIInChI=1S/C22H25N7O/c1-4-5-18(14(2)30)19(22-24-26-27-25-22)12-15-6-8-16(9-7-15)17-10-11-20-21(13-17)29(3)28-23-20/h6-11,13,18-19H,4-5,12H2,1-3H3,(H,24,25,26,27)/t18-,19-/m0/s1
InChIKeyIPQZVEWSDBHCPI-OALUTQOASA-N
MW403.49 g/mol
LogP3.48
Rot. Bonds8

About (3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

(3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (PubChem CID 129264850) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is (3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.

Molecular Properties

Compound Name(3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
PubChem CID129264850
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name(3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCC[C@@H](C(C)=O)[C@H](Cc1ccc(-c2ccc3nnn(C)c3c2)cc1)c1nn[nH]n1
InChIInChI=1S/C22H25N7O/c1-4-5-18(14(2)30)19(22-24-26-27-25-22)12-15-6-8-16(9-7-15)17-10-11-20-21(13-17)29(3)28-23-20/h6-11,13,18-19H,4-5,12H2,1-3H3,(H,24,25,26,27)/t18-,19-/m0/s1
InChIKeyIPQZVEWSDBHCPI-OALUTQOASA-N
XLogP3.48
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione
CID 129264876
(3S)-3-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethyl]hexan-2-one
CID 129264820
(3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 129264682
2-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid
CID 123978381
4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
CID 123953729
(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
(2S)-2-[(1S)-2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506561
2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123854860
2-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123282195
2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231
(3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 129264780
2-[(1S)-2-(6-oxo-1H-pyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499847

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The IUPAC name of (3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (CID 129264850) is (3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.
What is the SMILES notation for (3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The canonical SMILES for (3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is CCC[C@@H](C(C)=O)[C@H](Cc1ccc(-c2ccc3nnn(C)c3c2)cc1)c1nn[nH]n1.
What is the InChIKey of (3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The InChIKey is IPQZVEWSDBHCPI-OALUTQOASA-N. The full InChI is InChI=1S/C22H25N7O/c1-4-5-18(14(2)30)19(22-24-26-27-25-22)12-15-6-8-16(9-7-15)17-10-11-20-21(13-17)29(3)28-23-20/h6-11,13,18-19H,4-5,12H2,1-3H3,(H,24,25,26,27)/t18-,19-/m0/s1.
What are the key properties of (3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
(3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one has a molecular weight of 403.49 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is sourced from PubChem (CID 129264850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).