methyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate

C33H38N4O5 — CID 170590943

IUPACmethyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NNC(=O)CCc1ccc(C2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C33H38N4O5/c1-22(27-10-6-8-24-7-4-5-9-28(24)27)34-33(41)29-21-26(23-17-19-37(2)20-18-23)12-11-25(29)13-14-30(38)35-36-31(39)15-16-32(40)42-3/h4-12,15-16,21-23H,13-14,17-20H2,1-3H3,(H,34,41)(H,35,38)(H,36,39)/b16-15+/t22-/m1/s1
InChIKeyTVTXBDWTVRDXPD-SFZDQAMXSA-N
MW570.69 g/mol
LogP3.95
Rot. Bonds9

About methyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate

methyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate (PubChem CID 170590943) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is methyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
PubChem CID170590943
Molecular FormulaC33H38N4O5
Molecular Weight570.69 g/mol
Exact Mass570.28
IUPAC Namemethyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NNC(=O)CCc1ccc(C2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C33H38N4O5/c1-22(27-10-6-8-24-7-4-5-9-28(24)27)34-33(41)29-21-26(23-17-19-37(2)20-18-23)12-11-25(29)13-14-30(38)35-36-31(39)15-16-32(40)42-3/h4-12,15-16,21-23H,13-14,17-20H2,1-3H3,(H,34,41)(H,35,38)(H,36,39)/b16-15+/t22-/m1/s1
InChIKeyTVTXBDWTVRDXPD-SFZDQAMXSA-N
XLogP3.95
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate with MolForge

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Related Compounds

methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
CID 172875329
N-[(1R)-1-naphthalen-1-ylethyl]-2-[3-oxo-3-(2-prop-2-enoylhydrazinyl)propyl]benzamide
CID 170337643
3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid
CID 23017411
(E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid
CID 170337684
3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid
CID 170337641
2-chloro-N-[(1R)-1-naphthalen-1-ylethyl]-5-pyrrolidin-3-ylbenzamide
CID 165115852
N-(1-naphthalen-1-ylethyl)-2-(3-oxo-3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 170337608
3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid
CID 69059462
methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate
CID 176708627
2-(2-aminoethyl)-N-(1-naphthalen-1-ylethyl)benzamide;hydrochloride
CID 170337610
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
2-(cyclopropanecarbonylamino)-N-[(1S)-1-naphthalen-1-ylethyl]benzamide
CID 167794265

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate (CID 170590943) is methyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NNC(=O)CCc1ccc(C2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.
What is the InChIKey of methyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate?
The InChIKey is TVTXBDWTVRDXPD-SFZDQAMXSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-22(27-10-6-8-24-7-4-5-9-28(24)27)34-33(41)29-21-26(23-17-19-37(2)20-18-23)12-11-25(29)13-14-30(38)35-36-31(39)15-16-32(40)42-3/h4-12,15-16,21-23H,13-14,17-20H2,1-3H3,(H,34,41)(H,35,38)(H,36,39)/b16-15+/t22-/m1/s1.
What are the key properties of methyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate?
methyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate has a molecular weight of 570.69 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate is sourced from PubChem (CID 170590943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).