N-[(5-cyclopentyl-5H-tetrazol-1-ium-1-yl)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine

C18H28N7O+ — CID 59345437

IUPACN-[(5-cyclopentyl-5H-tetrazol-1-ium-1-yl)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine
SMILESC1=CO[C@H](C(NCCCn2ccnc2)[N+]2=NN=NC2C2CCCC2)CC1
InChIInChI=1S/C18H28N7O/c1-2-7-15(6-1)17-21-22-23-25(17)18(16-8-3-4-13-26-16)20-9-5-11-24-12-10-19-14-24/h4,10,12-18,20H,1-3,5-9,11H2/q+1/t16-,17?,18?/m0/s1
InChIKeyOXFWLPMYEVDMCV-AOCRQIFASA-N
MW358.47 g/mol
LogP3.24
Rot. Bonds8

About N-[(5-cyclopentyl-5H-tetrazol-1-ium-1-yl)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine

N-[(5-cyclopentyl-5H-tetrazol-1-ium-1-yl)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 59345437) has the molecular formula C18H28N7O+ and a molecular weight of 358.47 g/mol. Its IUPAC name is N-[(5-cyclopentyl-5H-tetrazol-1-ium-1-yl)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-cyclopentyl-5H-tetrazol-1-ium-1-yl)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine
PubChem CID59345437
Molecular FormulaC18H28N7O+
Molecular Weight358.47 g/mol
Exact Mass358.23
IUPAC NameN-[(5-cyclopentyl-5H-tetrazol-1-ium-1-yl)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine
SMILESC1=CO[C@H](C(NCCCn2ccnc2)[N+]2=NN=NC2C2CCCC2)CC1
InChIInChI=1S/C18H28N7O/c1-2-7-15(6-1)17-21-22-23-25(17)18(16-8-3-4-13-26-16)20-9-5-11-24-12-10-19-14-24/h4,10,12-18,20H,1-3,5-9,11H2/q+1/t16-,17?,18?/m0/s1
InChIKeyOXFWLPMYEVDMCV-AOCRQIFASA-N
XLogP3.24
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(5-cyclopentyl-5H-tetrazol-1-ium-1-yl)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine 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 N-[(5-cyclopentyl-5H-tetrazol-1-ium-1-yl)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-[(5-cyclopentyl-5H-tetrazol-1-ium-1-yl)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine (CID 59345437) is N-[(5-cyclopentyl-5H-tetrazol-1-ium-1-yl)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[(5-cyclopentyl-5H-tetrazol-1-ium-1-yl)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-[(5-cyclopentyl-5H-tetrazol-1-ium-1-yl)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine is C1=CO[C@H](C(NCCCn2ccnc2)[N+]2=NN=NC2C2CCCC2)CC1.
What is the InChIKey of N-[(5-cyclopentyl-5H-tetrazol-1-ium-1-yl)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
The InChIKey is OXFWLPMYEVDMCV-AOCRQIFASA-N. The full InChI is InChI=1S/C18H28N7O/c1-2-7-15(6-1)17-21-22-23-25(17)18(16-8-3-4-13-26-16)20-9-5-11-24-12-10-19-14-24/h4,10,12-18,20H,1-3,5-9,11H2/q+1/t16-,17?,18?/m0/s1.
What are the key properties of N-[(5-cyclopentyl-5H-tetrazol-1-ium-1-yl)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
N-[(5-cyclopentyl-5H-tetrazol-1-ium-1-yl)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 358.47 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopentyl-5H-tetrazol-1-ium-1-yl)-[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 59345437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).