2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C20H31N7O2 — CID 123642553

IUPAC2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)C(Cc1ccc(N2CCC(CN)CC2)nc1)c1nn[nH]n1
InChIInChI=1S/C20H31N7O2/c1-13(2)9-17(20(28)29)16(19-23-25-26-24-19)10-15-3-4-18(22-12-15)27-7-5-14(11-21)6-8-27/h3-4,12-14,16-17H,5-11,21H2,1-2H3,(H,28,29)(H,23,24,25,26)
InChIKeyVHCWQFBDEBHORV-UHFFFAOYSA-N
MW401.52 g/mol
LogP1.84
Rot. Bonds9

About 2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 123642553) has the molecular formula C20H31N7O2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
PubChem CID123642553
Molecular FormulaC20H31N7O2
Molecular Weight401.52 g/mol
Exact Mass401.25
IUPAC Name2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)C(Cc1ccc(N2CCC(CN)CC2)nc1)c1nn[nH]n1
InChIInChI=1S/C20H31N7O2/c1-13(2)9-17(20(28)29)16(19-23-25-26-24-19)10-15-3-4-18(22-12-15)27-7-5-14(11-21)6-8-27/h3-4,12-14,16-17H,5-11,21H2,1-2H3,(H,28,29)(H,23,24,25,26)
InChIKeyVHCWQFBDEBHORV-UHFFFAOYSA-N
XLogP1.84
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid with MolForge

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Related Compounds

ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 144957731
(2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 144957353
6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
CID 123844029
(2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499854
2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123776718
(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-phenylpentanoic acid
CID 118499885
(2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 144957729
4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
CID 123953729
(2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499829
(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-(1-methanimidoylpiperidin-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123908853
2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 163657965

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The IUPAC name of 2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 123642553) is 2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)C(Cc1ccc(N2CCC(CN)CC2)nc1)c1nn[nH]n1.
What is the InChIKey of 2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The InChIKey is VHCWQFBDEBHORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O2/c1-13(2)9-17(20(28)29)16(19-23-25-26-24-19)10-15-3-4-18(22-12-15)27-7-5-14(11-21)6-8-27/h3-4,12-14,16-17H,5-11,21H2,1-2H3,(H,28,29)(H,23,24,25,26).
What are the key properties of 2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 401.52 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 123642553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).