(3S)-3-[(1S)-2-[6-[(3,5-dimethoxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

C23H30N6O3 — CID 129264761

IUPAC(3S)-3-[(1S)-2-[6-[(3,5-dimethoxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCC[C@H](C(C)=O)[C@H](Cc1ccc(NCc2cc(OC)cc(OC)c2)nc1)c1nn[nH]n1
InChIInChI=1S/C23H30N6O3/c1-5-6-20(15(2)30)21(23-26-28-29-27-23)11-16-7-8-22(24-13-16)25-14-17-9-18(31-3)12-19(10-17)32-4/h7-10,12-13,20-21H,5-6,11,14H2,1-4H3,(H,24,25)(H,26,27,28,29)/t20-,21+/m1/s1
InChIKeyWZORBLXDSWJRML-RTWAWAEBSA-N
MW438.53 g/mol
LogP3.56
Rot. Bonds12

About (3S)-3-[(1S)-2-[6-[(3,5-dimethoxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

(3S)-3-[(1S)-2-[6-[(3,5-dimethoxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (PubChem CID 129264761) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is (3S)-3-[(1S)-2-[6-[(3,5-dimethoxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-2-[6-[(3,5-dimethoxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
PubChem CID129264761
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name(3S)-3-[(1S)-2-[6-[(3,5-dimethoxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCC[C@H](C(C)=O)[C@H](Cc1ccc(NCc2cc(OC)cc(OC)c2)nc1)c1nn[nH]n1
InChIInChI=1S/C23H30N6O3/c1-5-6-20(15(2)30)21(23-26-28-29-27-23)11-16-7-8-22(24-13-16)25-14-17-9-18(31-3)12-19(10-17)32-4/h7-10,12-13,20-21H,5-6,11,14H2,1-4H3,(H,24,25)(H,26,27,28,29)/t20-,21+/m1/s1
InChIKeyWZORBLXDSWJRML-RTWAWAEBSA-N
XLogP3.56
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[2-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129264649
(3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 129264682
2-[2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123620350
(2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499850
(2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499854
(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
2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231
(2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 118506035
(2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499829
(3S)-3-[(1S)-2-[4-(2-aminoethoxy)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[5-(2-hydroxyethylamino)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 159682545
2-[(1S)-2-(6-oxo-1H-pyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499847
2-[2-[6-(1-methanimidoylpiperidin-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123908853

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-2-[6-[(3,5-dimethoxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The IUPAC name of (3S)-3-[(1S)-2-[6-[(3,5-dimethoxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (CID 129264761) is (3S)-3-[(1S)-2-[6-[(3,5-dimethoxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.
What is the SMILES notation for (3S)-3-[(1S)-2-[6-[(3,5-dimethoxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The canonical SMILES for (3S)-3-[(1S)-2-[6-[(3,5-dimethoxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is CCC[C@H](C(C)=O)[C@H](Cc1ccc(NCc2cc(OC)cc(OC)c2)nc1)c1nn[nH]n1.
What is the InChIKey of (3S)-3-[(1S)-2-[6-[(3,5-dimethoxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The InChIKey is WZORBLXDSWJRML-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-5-6-20(15(2)30)21(23-26-28-29-27-23)11-16-7-8-22(24-13-16)25-14-17-9-18(31-3)12-19(10-17)32-4/h7-10,12-13,20-21H,5-6,11,14H2,1-4H3,(H,24,25)(H,26,27,28,29)/t20-,21+/m1/s1.
What are the key properties of (3S)-3-[(1S)-2-[6-[(3,5-dimethoxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
(3S)-3-[(1S)-2-[6-[(3,5-dimethoxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one has a molecular weight of 438.53 g/mol, XLogP of 3.56, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-2-[6-[(3,5-dimethoxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is sourced from PubChem (CID 129264761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).