1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one

C21H34N8O — CID 164633645

IUPAC1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@](NCc2c(C)nn(C)c2C)(c2nnnn2C2CCCC2)C1
InChIInChI=1S/C21H34N8O/c1-5-19(30)28-12-8-11-21(14-28,22-13-18-15(2)24-27(4)16(18)3)20-23-25-26-29(20)17-9-6-7-10-17/h17,22H,5-14H2,1-4H3/t21-/m0/s1
InChIKeyAGOYEVRMTVLFDO-NRFANRHFSA-N
MW414.56 g/mol
LogP2.16
Rot. Bonds6

About 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one

1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one (PubChem CID 164633645) has the molecular formula C21H34N8O and a molecular weight of 414.56 g/mol. Its IUPAC name is 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one
PubChem CID164633645
Molecular FormulaC21H34N8O
Molecular Weight414.56 g/mol
Exact Mass414.29
IUPAC Name1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@](NCc2c(C)nn(C)c2C)(c2nnnn2C2CCCC2)C1
InChIInChI=1S/C21H34N8O/c1-5-19(30)28-12-8-11-21(14-28,22-13-18-15(2)24-27(4)16(18)3)20-23-25-26-29(20)17-9-6-7-10-17/h17,22H,5-14H2,1-4H3/t21-/m0/s1
InChIKeyAGOYEVRMTVLFDO-NRFANRHFSA-N
XLogP2.16
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one (CID 164633645) is 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@@](NCc2c(C)nn(C)c2C)(c2nnnn2C2CCCC2)C1.
What is the InChIKey of 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one?
The InChIKey is AGOYEVRMTVLFDO-NRFANRHFSA-N. The full InChI is InChI=1S/C21H34N8O/c1-5-19(30)28-12-8-11-21(14-28,22-13-18-15(2)24-27(4)16(18)3)20-23-25-26-29(20)17-9-6-7-10-17/h17,22H,5-14H2,1-4H3/t21-/m0/s1.
What are the key properties of 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one?
1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one has a molecular weight of 414.56 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 164633645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).