(3S)-3-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one

C15H22N6O — CID 129264722

IUPAC(3S)-3-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one
SMILESCC(=O)[C@@H](CC(C)C)[C@H](Cc1cccc(N)n1)c1nn[nH]n1
InChIInChI=1S/C15H22N6O/c1-9(2)7-12(10(3)22)13(15-18-20-21-19-15)8-11-5-4-6-14(16)17-11/h4-6,9,12-13H,7-8H2,1-3H3,(H2,16,17)(H,18,19,20,21)/t12-,13+/m1/s1
InChIKeyBEMPOWUMUSBJRO-OLZOCXBDSA-N
MW302.38 g/mol
LogP1.75
Rot. Bonds7

About (3S)-3-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one

(3S)-3-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one (PubChem CID 129264722) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is (3S)-3-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one
PubChem CID129264722
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name(3S)-3-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one
SMILESCC(=O)[C@@H](CC(C)C)[C@H](Cc1cccc(N)n1)c1nn[nH]n1
InChIInChI=1S/C15H22N6O/c1-9(2)7-12(10(3)22)13(15-18-20-21-19-15)8-11-5-4-6-14(16)17-11/h4-6,9,12-13H,7-8H2,1-3H3,(H2,16,17)(H,18,19,20,21)/t12-,13+/m1/s1
InChIKeyBEMPOWUMUSBJRO-OLZOCXBDSA-N
XLogP1.75
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one?
The IUPAC name of (3S)-3-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one (CID 129264722) is (3S)-3-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one.
What is the SMILES notation for (3S)-3-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one?
The canonical SMILES for (3S)-3-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one is CC(=O)[C@@H](CC(C)C)[C@H](Cc1cccc(N)n1)c1nn[nH]n1.
What is the InChIKey of (3S)-3-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one?
The InChIKey is BEMPOWUMUSBJRO-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H22N6O/c1-9(2)7-12(10(3)22)13(15-18-20-21-19-15)8-11-5-4-6-14(16)17-11/h4-6,9,12-13H,7-8H2,1-3H3,(H2,16,17)(H,18,19,20,21)/t12-,13+/m1/s1.
What are the key properties of (3S)-3-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one?
(3S)-3-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one has a molecular weight of 302.38 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one is sourced from PubChem (CID 129264722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).