N-[1-[(2S)-4-(4-cyclohexylpiperazin-1-yl)-1-oxopent-4-en-2-yl]-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]-N-[(1S)-2-methoxy-1-phenylethyl]formamide

C36H46N4O4 — CID 143545962

IUPACN-[1-[(2S)-4-(4-cyclohexylpiperazin-1-yl)-1-oxopent-4-en-2-yl]-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]-N-[(1S)-2-methoxy-1-phenylethyl]formamide
SMILESC=C(C[C@@H](C=O)N1C(=O)C(N(C=O)[C@H](COC)c2ccccc2)C1/C=C/c1ccccc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C36H46N4O4/c1-28(37-20-22-38(23-21-37)31-16-10-5-11-17-31)24-32(25-41)40-33(19-18-29-12-6-3-7-13-29)35(36(40)43)39(27-42)34(26-44-2)30-14-8-4-9-15-30/h3-4,6-9,12-15,18-19,25,27,31-35H,1,5,10-11,16-17,20-24,26H2,2H3/b19-18+/t32-,33?,34+,35?/m0/s1
InChIKeyQCSVBHYWZDMGDI-PCUMVVJXSA-N
MW598.79 g/mol
LogP4.55
Rot. Bonds14

About N-[1-[(2S)-4-(4-cyclohexylpiperazin-1-yl)-1-oxopent-4-en-2-yl]-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]-N-[(1S)-2-methoxy-1-phenylethyl]formamide

N-[1-[(2S)-4-(4-cyclohexylpiperazin-1-yl)-1-oxopent-4-en-2-yl]-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]-N-[(1S)-2-methoxy-1-phenylethyl]formamide (PubChem CID 143545962) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is N-[1-[(2S)-4-(4-cyclohexylpiperazin-1-yl)-1-oxopent-4-en-2-yl]-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]-N-[(1S)-2-methoxy-1-phenylethyl]formamide.

Molecular Properties

Compound NameN-[1-[(2S)-4-(4-cyclohexylpiperazin-1-yl)-1-oxopent-4-en-2-yl]-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]-N-[(1S)-2-methoxy-1-phenylethyl]formamide
PubChem CID143545962
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC NameN-[1-[(2S)-4-(4-cyclohexylpiperazin-1-yl)-1-oxopent-4-en-2-yl]-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]-N-[(1S)-2-methoxy-1-phenylethyl]formamide
SMILESC=C(C[C@@H](C=O)N1C(=O)C(N(C=O)[C@H](COC)c2ccccc2)C1/C=C/c1ccccc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C36H46N4O4/c1-28(37-20-22-38(23-21-37)31-16-10-5-11-17-31)24-32(25-41)40-33(19-18-29-12-6-3-7-13-29)35(36(40)43)39(27-42)34(26-44-2)30-14-8-4-9-15-30/h3-4,6-9,12-15,18-19,25,27,31-35H,1,5,10-11,16-17,20-24,26H2,2H3/b19-18+/t32-,33?,34+,35?/m0/s1
InChIKeyQCSVBHYWZDMGDI-PCUMVVJXSA-N
XLogP4.55
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanal
CID 143545958
N-[(1R)-2-methoxy-1-phenylethyl]-N-(1-methylpiperidin-4-yl)formamide
CID 144880372
1-(4-cyclohexylpiperazin-1-yl)-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]hexane-1,5-dione
CID 21063973
2-benzhydryloxy-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 55583808
(2R)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-N-[(1S)-1-phenylethyl]-4-(4-piperidin-1-ylpiperidin-1-yl)butanamide
CID 154630554
(2S)-5-(4-cyclohexylpiperazin-1-yl)-2-[2-ethenyl-4-methylidene-3-(2-oxo-4-phenyl-1,3-oxazetidin-3-yl)azetidin-1-yl]-5-oxopentanal;toluene
CID 143298358
1-(4-cyclopentylpiperazin-1-yl)-2-phenylpentan-1-one
CID 55584335
(E)-1-[4-(4-cyclopentylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 134020859
1-(4-cyclopentylpiperazin-1-yl)-2-hydroxy-2-phenylethanone
CID 111432279
2-amino-1-(4-cyclohexylpiperazin-1-yl)-3-methoxypropan-1-one
CID 120992943
(3S)-4-oxo-3-[(3S,4R)-2-oxo-3-[(2R)-4-oxo-2-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoic acid
CID 135226630
4-oxo-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 67530336

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-4-(4-cyclohexylpiperazin-1-yl)-1-oxopent-4-en-2-yl]-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]-N-[(1S)-2-methoxy-1-phenylethyl]formamide?
The IUPAC name of N-[1-[(2S)-4-(4-cyclohexylpiperazin-1-yl)-1-oxopent-4-en-2-yl]-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]-N-[(1S)-2-methoxy-1-phenylethyl]formamide (CID 143545962) is N-[1-[(2S)-4-(4-cyclohexylpiperazin-1-yl)-1-oxopent-4-en-2-yl]-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]-N-[(1S)-2-methoxy-1-phenylethyl]formamide.
What is the SMILES notation for N-[1-[(2S)-4-(4-cyclohexylpiperazin-1-yl)-1-oxopent-4-en-2-yl]-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]-N-[(1S)-2-methoxy-1-phenylethyl]formamide?
The canonical SMILES for N-[1-[(2S)-4-(4-cyclohexylpiperazin-1-yl)-1-oxopent-4-en-2-yl]-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]-N-[(1S)-2-methoxy-1-phenylethyl]formamide is C=C(C[C@@H](C=O)N1C(=O)C(N(C=O)[C@H](COC)c2ccccc2)C1/C=C/c1ccccc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of N-[1-[(2S)-4-(4-cyclohexylpiperazin-1-yl)-1-oxopent-4-en-2-yl]-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]-N-[(1S)-2-methoxy-1-phenylethyl]formamide?
The InChIKey is QCSVBHYWZDMGDI-PCUMVVJXSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-28(37-20-22-38(23-21-37)31-16-10-5-11-17-31)24-32(25-41)40-33(19-18-29-12-6-3-7-13-29)35(36(40)43)39(27-42)34(26-44-2)30-14-8-4-9-15-30/h3-4,6-9,12-15,18-19,25,27,31-35H,1,5,10-11,16-17,20-24,26H2,2H3/b19-18+/t32-,33?,34+,35?/m0/s1.
What are the key properties of N-[1-[(2S)-4-(4-cyclohexylpiperazin-1-yl)-1-oxopent-4-en-2-yl]-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]-N-[(1S)-2-methoxy-1-phenylethyl]formamide?
N-[1-[(2S)-4-(4-cyclohexylpiperazin-1-yl)-1-oxopent-4-en-2-yl]-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]-N-[(1S)-2-methoxy-1-phenylethyl]formamide has a molecular weight of 598.79 g/mol, XLogP of 4.55, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-4-(4-cyclohexylpiperazin-1-yl)-1-oxopent-4-en-2-yl]-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]-N-[(1S)-2-methoxy-1-phenylethyl]formamide is sourced from PubChem (CID 143545962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).