1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one

C18H26N6O — CID 124694433

IUPAC1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one
SMILESC[C@H]1CCCN(C(=O)CCCn2nnc(-c3ccccc3)n2)[C@@H]1CN
InChIInChI=1S/C18H26N6O/c1-14-7-5-11-23(16(14)13-19)17(25)10-6-12-24-21-18(20-22-24)15-8-3-2-4-9-15/h2-4,8-9,14,16H,5-7,10-13,19H2,1H3/t14-,16+/m0/s1
InChIKeyXSYLHFVQWAUVSA-GOEBONIOSA-N
MW342.45 g/mol
LogP1.71
Rot. Bonds6

About 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one

1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one (PubChem CID 124694433) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one
PubChem CID124694433
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one
SMILESC[C@H]1CCCN(C(=O)CCCn2nnc(-c3ccccc3)n2)[C@@H]1CN
InChIInChI=1S/C18H26N6O/c1-14-7-5-11-23(16(14)13-19)17(25)10-6-12-24-21-18(20-22-24)15-8-3-2-4-9-15/h2-4,8-9,14,16H,5-7,10-13,19H2,1H3/t14-,16+/m0/s1
InChIKeyXSYLHFVQWAUVSA-GOEBONIOSA-N
XLogP1.71
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one with MolForge

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Related Compounds

(2S)-1-[4-(5-phenyltetrazol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 124702735
1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one
CID 124693799
(3R)-1-[4-(5-phenyltetrazol-2-yl)butanoyl]piperidine-3-carboxamide
CID 95280291
1-[4-(5-phenyltetrazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 119167482
4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one
CID 154800378
1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one
CID 86903022
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone
CID 124592808
1-[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone
CID 124592809
6-(5-phenyltetrazol-2-yl)hexan-3-one
CID 104623292
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119597116
3-(5-phenyltetrazol-2-yl)propyl 2-cyclopentylacetate
CID 86902646
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 124574584

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one?
The IUPAC name of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one (CID 124694433) is 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one.
What is the SMILES notation for 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one?
The canonical SMILES for 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one is C[C@H]1CCCN(C(=O)CCCn2nnc(-c3ccccc3)n2)[C@@H]1CN.
What is the InChIKey of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one?
The InChIKey is XSYLHFVQWAUVSA-GOEBONIOSA-N. The full InChI is InChI=1S/C18H26N6O/c1-14-7-5-11-23(16(14)13-19)17(25)10-6-12-24-21-18(20-22-24)15-8-3-2-4-9-15/h2-4,8-9,14,16H,5-7,10-13,19H2,1H3/t14-,16+/m0/s1.
What are the key properties of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one?
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one has a molecular weight of 342.45 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one is sourced from PubChem (CID 124694433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).