methyl 2-[[(Z)-aminodiazenyl]-[3-[(2S)-3,4-dihydro-2H-pyran-2-yl]-3-(3-imidazol-1-ylpropylamino)prop-1-en-2-yl]amino]acetate

C17H27N7O3 — CID 89270717

IUPACmethyl 2-[[(Z)-aminodiazenyl]-[3-[(2S)-3,4-dihydro-2H-pyran-2-yl]-3-(3-imidazol-1-ylpropylamino)prop-1-en-2-yl]amino]acetate
SMILESC=C(C(NCCCn1ccnc1)[C@@H]1CCC=CO1)N(CC(=O)OC)/N=N\N
InChIInChI=1S/C17H27N7O3/c1-14(24(22-21-18)12-16(25)26-2)17(15-6-3-4-11-27-15)20-7-5-9-23-10-8-19-13-23/h4,8,10-11,13,15,17,20H,1,3,5-7,9,12H2,2H3,(H2,18,22)/t15-,17?/m0/s1
InChIKeyMASJTERKMNFZKM-MYJWUSKBSA-N
MW377.45 g/mol
LogP1.15
Rot. Bonds11

About methyl 2-[[(Z)-aminodiazenyl]-[3-[(2S)-3,4-dihydro-2H-pyran-2-yl]-3-(3-imidazol-1-ylpropylamino)prop-1-en-2-yl]amino]acetate

methyl 2-[[(Z)-aminodiazenyl]-[3-[(2S)-3,4-dihydro-2H-pyran-2-yl]-3-(3-imidazol-1-ylpropylamino)prop-1-en-2-yl]amino]acetate (PubChem CID 89270717) has the molecular formula C17H27N7O3 and a molecular weight of 377.45 g/mol. Its IUPAC name is methyl 2-[[(Z)-aminodiazenyl]-[3-[(2S)-3,4-dihydro-2H-pyran-2-yl]-3-(3-imidazol-1-ylpropylamino)prop-1-en-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-aminodiazenyl]-[3-[(2S)-3,4-dihydro-2H-pyran-2-yl]-3-(3-imidazol-1-ylpropylamino)prop-1-en-2-yl]amino]acetate
PubChem CID89270717
Molecular FormulaC17H27N7O3
Molecular Weight377.45 g/mol
Exact Mass377.22
IUPAC Namemethyl 2-[[(Z)-aminodiazenyl]-[3-[(2S)-3,4-dihydro-2H-pyran-2-yl]-3-(3-imidazol-1-ylpropylamino)prop-1-en-2-yl]amino]acetate
SMILESC=C(C(NCCCn1ccnc1)[C@@H]1CCC=CO1)N(CC(=O)OC)/N=N\N
InChIInChI=1S/C17H27N7O3/c1-14(24(22-21-18)12-16(25)26-2)17(15-6-3-4-11-27-15)20-7-5-9-23-10-8-19-13-23/h4,8,10-11,13,15,17,20H,1,3,5-7,9,12H2,2H3,(H2,18,22)/t15-,17?/m0/s1
InChIKeyMASJTERKMNFZKM-MYJWUSKBSA-N
XLogP1.15
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[(Z)-aminodiazenyl]-[3-[(2S)-3,4-dihydro-2H-pyran-2-yl]-3-(3-imidazol-1-ylpropylamino)prop-1-en-2-yl]amino]acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-N-[(Z)-aminodiazenyl]-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]-2-N-[2-(dimethylamino)ethyl]-1-N-(3-imidazol-1-ylpropyl)prop-2-ene-1,2-diamine
CID 89270725
methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate
CID 54961185
1-cyclopropyl-N-(3-imidazol-1-ylpropyl)-2-methylpropan-1-amine
CID 115704915
N-(1-cyclobutylethyl)-3-imidazol-1-ylpropan-1-amine
CID 115704905
N-[(1R)-1-cyclopropylethyl]-3-imidazol-1-ylpropan-1-amine
CID 28993992
(2R)-N-(3-imidazol-1-ylpropyl)-1-methoxypropan-2-amine
CID 94210912
N-(1-cyclopropylethyl)-3-imidazol-1-ylpropan-1-amine
CID 43126800
methyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate
CID 61479528
N'-hydroxy-3-(4-imidazol-1-ylbutylamino)butanimidamide
CID 77032766
N-(3-imidazol-1-ylpropyl)-1-pyrrolidin-2-ylpropan-2-amine
CID 79541242
methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate
CID 94133695
methyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate
CID 43425142

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-aminodiazenyl]-[3-[(2S)-3,4-dihydro-2H-pyran-2-yl]-3-(3-imidazol-1-ylpropylamino)prop-1-en-2-yl]amino]acetate?
The IUPAC name of methyl 2-[[(Z)-aminodiazenyl]-[3-[(2S)-3,4-dihydro-2H-pyran-2-yl]-3-(3-imidazol-1-ylpropylamino)prop-1-en-2-yl]amino]acetate (CID 89270717) is methyl 2-[[(Z)-aminodiazenyl]-[3-[(2S)-3,4-dihydro-2H-pyran-2-yl]-3-(3-imidazol-1-ylpropylamino)prop-1-en-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[(Z)-aminodiazenyl]-[3-[(2S)-3,4-dihydro-2H-pyran-2-yl]-3-(3-imidazol-1-ylpropylamino)prop-1-en-2-yl]amino]acetate?
The canonical SMILES for methyl 2-[[(Z)-aminodiazenyl]-[3-[(2S)-3,4-dihydro-2H-pyran-2-yl]-3-(3-imidazol-1-ylpropylamino)prop-1-en-2-yl]amino]acetate is C=C(C(NCCCn1ccnc1)[C@@H]1CCC=CO1)N(CC(=O)OC)/N=N\N.
What is the InChIKey of methyl 2-[[(Z)-aminodiazenyl]-[3-[(2S)-3,4-dihydro-2H-pyran-2-yl]-3-(3-imidazol-1-ylpropylamino)prop-1-en-2-yl]amino]acetate?
The InChIKey is MASJTERKMNFZKM-MYJWUSKBSA-N. The full InChI is InChI=1S/C17H27N7O3/c1-14(24(22-21-18)12-16(25)26-2)17(15-6-3-4-11-27-15)20-7-5-9-23-10-8-19-13-23/h4,8,10-11,13,15,17,20H,1,3,5-7,9,12H2,2H3,(H2,18,22)/t15-,17?/m0/s1.
What are the key properties of methyl 2-[[(Z)-aminodiazenyl]-[3-[(2S)-3,4-dihydro-2H-pyran-2-yl]-3-(3-imidazol-1-ylpropylamino)prop-1-en-2-yl]amino]acetate?
methyl 2-[[(Z)-aminodiazenyl]-[3-[(2S)-3,4-dihydro-2H-pyran-2-yl]-3-(3-imidazol-1-ylpropylamino)prop-1-en-2-yl]amino]acetate has a molecular weight of 377.45 g/mol, XLogP of 1.15, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-aminodiazenyl]-[3-[(2S)-3,4-dihydro-2H-pyran-2-yl]-3-(3-imidazol-1-ylpropylamino)prop-1-en-2-yl]amino]acetate is sourced from PubChem (CID 89270717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).