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

C24H31N7O — CID 129264682

IUPAC(3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCC[C@@H](C(C)=O)[C@H](Cc1ccc(-c2ccc(N3CCNCC3)nc2)cc1)c1nn[nH]n1
InChIInChI=1S/C24H31N7O/c1-3-4-21(17(2)32)22(24-27-29-30-28-24)15-18-5-7-19(8-6-18)20-9-10-23(26-16-20)31-13-11-25-12-14-31/h5-10,16,21-22,25H,3-4,11-15H2,1-2H3,(H,27,28,29,30)/t21-,22-/m0/s1
InChIKeyOZBHQNZFIQBOOJ-VXKWHMMOSA-N
MW433.56 g/mol
LogP3.00
Rot. Bonds9

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

(3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (PubChem CID 129264682) has the molecular formula C24H31N7O and a molecular weight of 433.56 g/mol. Its IUPAC name is (3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.

Molecular Properties

Compound Name(3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
PubChem CID129264682
Molecular FormulaC24H31N7O
Molecular Weight433.56 g/mol
Exact Mass433.26
IUPAC Name(3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCC[C@@H](C(C)=O)[C@H](Cc1ccc(-c2ccc(N3CCNCC3)nc2)cc1)c1nn[nH]n1
InChIInChI=1S/C24H31N7O/c1-3-4-21(17(2)32)22(24-27-29-30-28-24)15-18-5-7-19(8-6-18)20-9-10-23(26-16-20)31-13-11-25-12-14-31/h5-10,16,21-22,25H,3-4,11-15H2,1-2H3,(H,27,28,29,30)/t21-,22-/m0/s1
InChIKeyOZBHQNZFIQBOOJ-VXKWHMMOSA-N
XLogP3.00
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-Dodecyl-2H-tetrazol-5-yl)-2-phenyl-N-pyridin-2-yl-acetamide
CID 10114711
2-(2-Dodecyl-2H-tetrazol-5-yl)-N-(3-methyl-pyridin-2-yl)-2-phenyl-acetamide
CID 10298395
1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone
CID 15657990
1-methyl-3-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]urea
CID 15658010
N-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]acetamide
CID 15658011
2-(4-methylphenyl)-N-[5-[2-(4-methylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]acetamide
CID 172448059
2-(4-methylphenyl)-N-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]acetamide
CID 172464117
US9603833, Example 44
CID 44539559
US9603833, Example 45
CID 44539560
US9603833, Example 47
CID 44539563
US9603833, Example 105
CID 58181243
1-(2-methylpropyl)-N-[6-(1-methyltetrazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 132056368

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The IUPAC name of (3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (CID 129264682) is (3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.
What is the SMILES notation for (3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The canonical SMILES for (3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is CCC[C@@H](C(C)=O)[C@H](Cc1ccc(-c2ccc(N3CCNCC3)nc2)cc1)c1nn[nH]n1.
What is the InChIKey of (3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The InChIKey is OZBHQNZFIQBOOJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H31N7O/c1-3-4-21(17(2)32)22(24-27-29-30-28-24)15-18-5-7-19(8-6-18)20-9-10-23(26-16-20)31-13-11-25-12-14-31/h5-10,16,21-22,25H,3-4,11-15H2,1-2H3,(H,27,28,29,30)/t21-,22-/m0/s1.
What are the key properties of (3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
(3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one has a molecular weight of 433.56 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is sourced from PubChem (CID 129264682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).