(3S)-1,3-dimethyl-4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazin-2-one

C14H23N7O2 — CID 42193750

IUPAC(3S)-1,3-dimethyl-4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazin-2-one
SMILESC[C@H]1C(=O)N(C)CCN1C(=O)Cn1nnnc1CN1CCCC1
InChIInChI=1S/C14H23N7O2/c1-11-14(23)18(2)7-8-20(11)13(22)10-21-12(15-16-17-21)9-19-5-3-4-6-19/h11H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyGDTFTPKGPNUMFV-NSHDSACASA-N
MW321.39 g/mol
LogP-1.04
Rot. Bonds4

About (3S)-1,3-dimethyl-4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazin-2-one

(3S)-1,3-dimethyl-4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazin-2-one (PubChem CID 42193750) has the molecular formula C14H23N7O2 and a molecular weight of 321.39 g/mol. Its IUPAC name is (3S)-1,3-dimethyl-4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-1,3-dimethyl-4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazin-2-one
PubChem CID42193750
Molecular FormulaC14H23N7O2
Molecular Weight321.39 g/mol
Exact Mass321.19
IUPAC Name(3S)-1,3-dimethyl-4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazin-2-one
SMILESC[C@H]1C(=O)N(C)CCN1C(=O)Cn1nnnc1CN1CCCC1
InChIInChI=1S/C14H23N7O2/c1-11-14(23)18(2)7-8-20(11)13(22)10-21-12(15-16-17-21)9-19-5-3-4-6-19/h11H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyGDTFTPKGPNUMFV-NSHDSACASA-N
XLogP-1.04
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-dimethyl-4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazin-2-one?
The IUPAC name of (3S)-1,3-dimethyl-4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazin-2-one (CID 42193750) is (3S)-1,3-dimethyl-4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazin-2-one.
What is the SMILES notation for (3S)-1,3-dimethyl-4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazin-2-one?
The canonical SMILES for (3S)-1,3-dimethyl-4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazin-2-one is C[C@H]1C(=O)N(C)CCN1C(=O)Cn1nnnc1CN1CCCC1.
What is the InChIKey of (3S)-1,3-dimethyl-4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazin-2-one?
The InChIKey is GDTFTPKGPNUMFV-NSHDSACASA-N. The full InChI is InChI=1S/C14H23N7O2/c1-11-14(23)18(2)7-8-20(11)13(22)10-21-12(15-16-17-21)9-19-5-3-4-6-19/h11H,3-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-1,3-dimethyl-4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazin-2-one?
(3S)-1,3-dimethyl-4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazin-2-one has a molecular weight of 321.39 g/mol, XLogP of -1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-dimethyl-4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazin-2-one is sourced from PubChem (CID 42193750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).