(3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

C25H32N6O2 — CID 129264780

IUPAC(3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCC[C@H](C(C)=O)[C@H](Cc1ccc(-c2cccc(OC3CCNCC3)n2)cc1)c1nn[nH]n1
InChIInChI=1S/C25H32N6O2/c1-3-5-21(17(2)32)22(25-28-30-31-29-25)16-18-8-10-19(11-9-18)23-6-4-7-24(27-23)33-20-12-14-26-15-13-20/h4,6-11,20-22,26H,3,5,12-16H2,1-2H3,(H,28,29,30,31)/t21-,22+/m1/s1
InChIKeyQFUOXFIBHBAXMH-YADHBBJMSA-N
MW448.57 g/mol
LogP3.72
Rot. Bonds10

About (3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

(3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (PubChem CID 129264780) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is (3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
PubChem CID129264780
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name(3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCC[C@H](C(C)=O)[C@H](Cc1ccc(-c2cccc(OC3CCNCC3)n2)cc1)c1nn[nH]n1
InChIInChI=1S/C25H32N6O2/c1-3-5-21(17(2)32)22(25-28-30-31-29-25)16-18-8-10-19(11-9-18)23-6-4-7-24(27-23)33-20-12-14-26-15-13-20/h4,6-11,20-22,26H,3,5,12-16H2,1-2H3,(H,28,29,30,31)/t21-,22+/m1/s1
InChIKeyQFUOXFIBHBAXMH-YADHBBJMSA-N
XLogP3.72
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]propan-2-yl]pentanoic acid
CID 144957428
(2S)-2-[(1S)-2-[4-[6-[4-(ethylamino)butan-2-yloxy]-2-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 144957698
(3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 129264682
5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione
CID 129264876
(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
(3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 129264850
(3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one
CID 129264669
4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
CID 123953729
(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-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid
CID 118499972
2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The IUPAC name of (3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (CID 129264780) is (3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.
What is the SMILES notation for (3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The canonical SMILES for (3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is CCC[C@H](C(C)=O)[C@H](Cc1ccc(-c2cccc(OC3CCNCC3)n2)cc1)c1nn[nH]n1.
What is the InChIKey of (3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The InChIKey is QFUOXFIBHBAXMH-YADHBBJMSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-3-5-21(17(2)32)22(25-28-30-31-29-25)16-18-8-10-19(11-9-18)23-6-4-7-24(27-23)33-20-12-14-26-15-13-20/h4,6-11,20-22,26H,3,5,12-16H2,1-2H3,(H,28,29,30,31)/t21-,22+/m1/s1.
What are the key properties of (3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
(3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one has a molecular weight of 448.57 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is sourced from PubChem (CID 129264780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).