[4-[4-[[1-(5-ethyl-1,2-dihydropyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-(3-methoxyiminoazetidin-1-yl)methanone

C29H39N5O3 — CID 126662066

IUPAC[4-[4-[[1-(5-ethyl-1,2-dihydropyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-(3-methoxyiminoazetidin-1-yl)methanone
SMILESCCC1=CNC(N2CCC(COc3ccc(C4=CCC(C(=O)N5CC(=NOC)C5)CC4)cc3)CC2)N=C1
InChIInChI=1S/C29H39N5O3/c1-3-21-16-30-29(31-17-21)33-14-12-22(13-15-33)20-37-27-10-8-24(9-11-27)23-4-6-25(7-5-23)28(35)34-18-26(19-34)32-36-2/h4,8-11,16-17,22,25,29-30H,3,5-7,12-15,18-20H2,1-2H3
InChIKeyVNTQKDQYVJBDPA-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.06
Rot. Bonds8

About [4-[4-[[1-(5-ethyl-1,2-dihydropyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-(3-methoxyiminoazetidin-1-yl)methanone

[4-[4-[[1-(5-ethyl-1,2-dihydropyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-(3-methoxyiminoazetidin-1-yl)methanone (PubChem CID 126662066) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is [4-[4-[[1-(5-ethyl-1,2-dihydropyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-(3-methoxyiminoazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-[[1-(5-ethyl-1,2-dihydropyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-(3-methoxyiminoazetidin-1-yl)methanone
PubChem CID126662066
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC Name[4-[4-[[1-(5-ethyl-1,2-dihydropyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-(3-methoxyiminoazetidin-1-yl)methanone
SMILESCCC1=CNC(N2CCC(COc3ccc(C4=CCC(C(=O)N5CC(=NOC)C5)CC4)cc3)CC2)N=C1
InChIInChI=1S/C29H39N5O3/c1-3-21-16-30-29(31-17-21)33-14-12-22(13-15-33)20-37-27-10-8-24(9-11-27)23-4-6-25(7-5-23)28(35)34-18-26(19-34)32-36-2/h4,8-11,16-17,22,25,29-30H,3,5-7,12-15,18-20H2,1-2H3
InChIKeyVNTQKDQYVJBDPA-UHFFFAOYSA-N
XLogP4.06
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[1-(5-ethyl-1,2-dihydropyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-(3-methoxyiminoazetidin-1-yl)methanone?
The IUPAC name of [4-[4-[[1-(5-ethyl-1,2-dihydropyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-(3-methoxyiminoazetidin-1-yl)methanone (CID 126662066) is [4-[4-[[1-(5-ethyl-1,2-dihydropyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-(3-methoxyiminoazetidin-1-yl)methanone.
What is the SMILES notation for [4-[4-[[1-(5-ethyl-1,2-dihydropyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-(3-methoxyiminoazetidin-1-yl)methanone?
The canonical SMILES for [4-[4-[[1-(5-ethyl-1,2-dihydropyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-(3-methoxyiminoazetidin-1-yl)methanone is CCC1=CNC(N2CCC(COc3ccc(C4=CCC(C(=O)N5CC(=NOC)C5)CC4)cc3)CC2)N=C1.
What is the InChIKey of [4-[4-[[1-(5-ethyl-1,2-dihydropyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-(3-methoxyiminoazetidin-1-yl)methanone?
The InChIKey is VNTQKDQYVJBDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-3-21-16-30-29(31-17-21)33-14-12-22(13-15-33)20-37-27-10-8-24(9-11-27)23-4-6-25(7-5-23)28(35)34-18-26(19-34)32-36-2/h4,8-11,16-17,22,25,29-30H,3,5-7,12-15,18-20H2,1-2H3.
What are the key properties of [4-[4-[[1-(5-ethyl-1,2-dihydropyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-(3-methoxyiminoazetidin-1-yl)methanone?
[4-[4-[[1-(5-ethyl-1,2-dihydropyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-(3-methoxyiminoazetidin-1-yl)methanone has a molecular weight of 505.66 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[1-(5-ethyl-1,2-dihydropyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-(3-methoxyiminoazetidin-1-yl)methanone is sourced from PubChem (CID 126662066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).