1-[(3S)-3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-methylamino]methyl]pyrrolidin-1-yl]ethanone

C17H30N6O — CID 99828975

IUPAC1-[(3S)-3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-methylamino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](CN(C)[C@H](C)c2nnnn2C2CCCCC2)C1
InChIInChI=1S/C17H30N6O/c1-13(21(3)11-15-9-10-22(12-15)14(2)24)17-18-19-20-23(17)16-7-5-4-6-8-16/h13,15-16H,4-12H2,1-3H3/t13-,15+/m1/s1
InChIKeyHYIPMQVWSZQCKB-HIFRSBDPSA-N
MW334.47 g/mol
LogP2.04
Rot. Bonds5

About 1-[(3S)-3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-methylamino]methyl]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-methylamino]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 99828975) has the molecular formula C17H30N6O and a molecular weight of 334.47 g/mol. Its IUPAC name is 1-[(3S)-3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-methylamino]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-methylamino]methyl]pyrrolidin-1-yl]ethanone
PubChem CID99828975
Molecular FormulaC17H30N6O
Molecular Weight334.47 g/mol
Exact Mass334.25
IUPAC Name1-[(3S)-3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-methylamino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](CN(C)[C@H](C)c2nnnn2C2CCCCC2)C1
InChIInChI=1S/C17H30N6O/c1-13(21(3)11-15-9-10-22(12-15)14(2)24)17-18-19-20-23(17)16-7-5-4-6-8-16/h13,15-16H,4-12H2,1-3H3/t13-,15+/m1/s1
InChIKeyHYIPMQVWSZQCKB-HIFRSBDPSA-N
XLogP2.04
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-methylamino]methyl]pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-methylamino]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-methylamino]methyl]pyrrolidin-1-yl]ethanone (CID 99828975) is 1-[(3S)-3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-methylamino]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-methylamino]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-methylamino]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@@H](CN(C)[C@H](C)c2nnnn2C2CCCCC2)C1.
What is the InChIKey of 1-[(3S)-3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-methylamino]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is HYIPMQVWSZQCKB-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H30N6O/c1-13(21(3)11-15-9-10-22(12-15)14(2)24)17-18-19-20-23(17)16-7-5-4-6-8-16/h13,15-16H,4-12H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of 1-[(3S)-3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-methylamino]methyl]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-methylamino]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 334.47 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-methylamino]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 99828975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).