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

C26H34N6O — CID 129264787

IUPAC(3S)-3-[(1S)-2-[4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCCC(C(C)=O)[C@H](Cc1ccc(-c2cncc(CN3CCCCC3)c2)cc1)c1nn[nH]n1
InChIInChI=1S/C26H34N6O/c1-3-7-24(19(2)33)25(26-28-30-31-29-26)15-20-8-10-22(11-9-20)23-14-21(16-27-17-23)18-32-12-5-4-6-13-32/h8-11,14,16-17,24-25H,3-7,12-13,15,18H2,1-2H3,(H,28,29,30,31)/t24?,25-/m0/s1
InChIKeyNYDGRCBVEWFOHZ-BBMPLOMVSA-N
MW446.60 g/mol
LogP4.58
Rot. Bonds10

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

(3S)-3-[(1S)-2-[4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (PubChem CID 129264787) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is (3S)-3-[(1S)-2-[4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-2-[4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
PubChem CID129264787
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name(3S)-3-[(1S)-2-[4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCCC(C(C)=O)[C@H](Cc1ccc(-c2cncc(CN3CCCCC3)c2)cc1)c1nn[nH]n1
InChIInChI=1S/C26H34N6O/c1-3-7-24(19(2)33)25(26-28-30-31-29-26)15-20-8-10-22(11-9-20)23-14-21(16-27-17-23)18-32-12-5-4-6-13-32/h8-11,14,16-17,24-25H,3-7,12-13,15,18H2,1-2H3,(H,28,29,30,31)/t24?,25-/m0/s1
InChIKeyNYDGRCBVEWFOHZ-BBMPLOMVSA-N
XLogP4.58
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-2-[4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The IUPAC name of (3S)-3-[(1S)-2-[4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (CID 129264787) is (3S)-3-[(1S)-2-[4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.
What is the SMILES notation for (3S)-3-[(1S)-2-[4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The canonical SMILES for (3S)-3-[(1S)-2-[4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is CCCC(C(C)=O)[C@H](Cc1ccc(-c2cncc(CN3CCCCC3)c2)cc1)c1nn[nH]n1.
What is the InChIKey of (3S)-3-[(1S)-2-[4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The InChIKey is NYDGRCBVEWFOHZ-BBMPLOMVSA-N. The full InChI is InChI=1S/C26H34N6O/c1-3-7-24(19(2)33)25(26-28-30-31-29-26)15-20-8-10-22(11-9-20)23-14-21(16-27-17-23)18-32-12-5-4-6-13-32/h8-11,14,16-17,24-25H,3-7,12-13,15,18H2,1-2H3,(H,28,29,30,31)/t24?,25-/m0/s1.
What are the key properties of (3S)-3-[(1S)-2-[4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
(3S)-3-[(1S)-2-[4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one has a molecular weight of 446.60 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-2-[4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is sourced from PubChem (CID 129264787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).