3-methyl-1-[(3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidin-3-yl]butan-1-one

C18H30N6O2 — CID 42194441

IUPAC3-methyl-1-[(3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidin-3-yl]butan-1-one
SMILESCC(C)CC(=O)[C@H]1CCCN(C(=O)Cn2nnnc2CN2CCCC2)C1
InChIInChI=1S/C18H30N6O2/c1-14(2)10-16(25)15-6-5-9-23(11-15)18(26)13-24-17(19-20-21-24)12-22-7-3-4-8-22/h14-15H,3-13H2,1-2H3/t15-/m0/s1
InChIKeyPDUKPJUVLBGPOB-HNNXBMFYSA-N
MW362.48 g/mol
LogP1.12
Rot. Bonds7

About 3-methyl-1-[(3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidin-3-yl]butan-1-one

3-methyl-1-[(3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidin-3-yl]butan-1-one (PubChem CID 42194441) has the molecular formula C18H30N6O2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 3-methyl-1-[(3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidin-3-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[(3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidin-3-yl]butan-1-one
PubChem CID42194441
Molecular FormulaC18H30N6O2
Molecular Weight362.48 g/mol
Exact Mass362.24
IUPAC Name3-methyl-1-[(3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidin-3-yl]butan-1-one
SMILESCC(C)CC(=O)[C@H]1CCCN(C(=O)Cn2nnnc2CN2CCCC2)C1
InChIInChI=1S/C18H30N6O2/c1-14(2)10-16(25)15-6-5-9-23(11-15)18(26)13-24-17(19-20-21-24)12-22-7-3-4-8-22/h14-15H,3-13H2,1-2H3/t15-/m0/s1
InChIKeyPDUKPJUVLBGPOB-HNNXBMFYSA-N
XLogP1.12
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidin-3-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[(3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidin-3-yl]butan-1-one (CID 42194441) is 3-methyl-1-[(3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidin-3-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[(3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidin-3-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[(3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidin-3-yl]butan-1-one is CC(C)CC(=O)[C@H]1CCCN(C(=O)Cn2nnnc2CN2CCCC2)C1.
What is the InChIKey of 3-methyl-1-[(3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidin-3-yl]butan-1-one?
The InChIKey is PDUKPJUVLBGPOB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H30N6O2/c1-14(2)10-16(25)15-6-5-9-23(11-15)18(26)13-24-17(19-20-21-24)12-22-7-3-4-8-22/h14-15H,3-13H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-methyl-1-[(3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidin-3-yl]butan-1-one?
3-methyl-1-[(3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidin-3-yl]butan-1-one has a molecular weight of 362.48 g/mol, XLogP of 1.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidin-3-yl]butan-1-one is sourced from PubChem (CID 42194441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).