N-[(1Z)-2-methylbuta-1,3-dienyl]-1-[4-[(2S)-2-[2-[[5-(triazol-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]ethanimine

C24H32N6O — CID 89143339

IUPACN-[(1Z)-2-methylbuta-1,3-dienyl]-1-[4-[(2S)-2-[2-[[5-(triazol-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]ethanimine
SMILESC=C/C(C)=C\N=C(/C)N1CCC(C2C[C@H]2CCOc2ccc(-n3ccnn3)cn2)CC1
InChIInChI=1S/C24H32N6O/c1-4-18(2)16-25-19(3)29-11-7-20(8-12-29)23-15-21(23)9-14-31-24-6-5-22(17-26-24)30-13-10-27-28-30/h4-6,10,13,16-17,20-21,23H,1,7-9,11-12,14-15H2,2-3H3/b18-16-,25-19+/t21-,23?/m1/s1
InChIKeyVSHHCBQWXRBMHD-GXMHNONRSA-N
MW420.56 g/mol
LogP4.29
Rot. Bonds8

About N-[(1Z)-2-methylbuta-1,3-dienyl]-1-[4-[(2S)-2-[2-[[5-(triazol-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]ethanimine

N-[(1Z)-2-methylbuta-1,3-dienyl]-1-[4-[(2S)-2-[2-[[5-(triazol-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]ethanimine (PubChem CID 89143339) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[(1Z)-2-methylbuta-1,3-dienyl]-1-[4-[(2S)-2-[2-[[5-(triazol-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]ethanimine.

Molecular Properties

Compound NameN-[(1Z)-2-methylbuta-1,3-dienyl]-1-[4-[(2S)-2-[2-[[5-(triazol-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]ethanimine
PubChem CID89143339
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC NameN-[(1Z)-2-methylbuta-1,3-dienyl]-1-[4-[(2S)-2-[2-[[5-(triazol-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]ethanimine
SMILESC=C/C(C)=C\N=C(/C)N1CCC(C2C[C@H]2CCOc2ccc(-n3ccnn3)cn2)CC1
InChIInChI=1S/C24H32N6O/c1-4-18(2)16-25-19(3)29-11-7-20(8-12-29)23-15-21(23)9-14-31-24-6-5-22(17-26-24)30-13-10-27-28-30/h4-6,10,13,16-17,20-21,23H,1,7-9,11-12,14-15H2,2-3H3/b18-16-,25-19+/t21-,23?/m1/s1
InChIKeyVSHHCBQWXRBMHD-GXMHNONRSA-N
XLogP4.29
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-2-methylbuta-1,3-dienyl]-1-[4-[(2S)-2-[2-[[5-(triazol-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]ethanimine?
The IUPAC name of N-[(1Z)-2-methylbuta-1,3-dienyl]-1-[4-[(2S)-2-[2-[[5-(triazol-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]ethanimine (CID 89143339) is N-[(1Z)-2-methylbuta-1,3-dienyl]-1-[4-[(2S)-2-[2-[[5-(triazol-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]ethanimine.
What is the SMILES notation for N-[(1Z)-2-methylbuta-1,3-dienyl]-1-[4-[(2S)-2-[2-[[5-(triazol-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]ethanimine?
The canonical SMILES for N-[(1Z)-2-methylbuta-1,3-dienyl]-1-[4-[(2S)-2-[2-[[5-(triazol-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]ethanimine is C=C/C(C)=C\N=C(/C)N1CCC(C2C[C@H]2CCOc2ccc(-n3ccnn3)cn2)CC1.
What is the InChIKey of N-[(1Z)-2-methylbuta-1,3-dienyl]-1-[4-[(2S)-2-[2-[[5-(triazol-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]ethanimine?
The InChIKey is VSHHCBQWXRBMHD-GXMHNONRSA-N. The full InChI is InChI=1S/C24H32N6O/c1-4-18(2)16-25-19(3)29-11-7-20(8-12-29)23-15-21(23)9-14-31-24-6-5-22(17-26-24)30-13-10-27-28-30/h4-6,10,13,16-17,20-21,23H,1,7-9,11-12,14-15H2,2-3H3/b18-16-,25-19+/t21-,23?/m1/s1.
What are the key properties of N-[(1Z)-2-methylbuta-1,3-dienyl]-1-[4-[(2S)-2-[2-[[5-(triazol-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]ethanimine?
N-[(1Z)-2-methylbuta-1,3-dienyl]-1-[4-[(2S)-2-[2-[[5-(triazol-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]ethanimine has a molecular weight of 420.56 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-2-methylbuta-1,3-dienyl]-1-[4-[(2S)-2-[2-[[5-(triazol-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]ethanimine is sourced from PubChem (CID 89143339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).