methyl 2-[4-[[[1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-methoxybenzoate

C25H33N5O5 — CID 89070281

IUPACmethyl 2-[4-[[[1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-methoxybenzoate
SMILESC=C/N=C/C(=C\N)C(=O)NC1(C(=O)NCC2CCN(c3cccc(OC)c3C(=O)OC)CC2)CC1
InChIInChI=1S/C25H33N5O5/c1-4-27-16-18(14-26)22(31)29-25(10-11-25)24(33)28-15-17-8-12-30(13-9-17)19-6-5-7-20(34-2)21(19)23(32)35-3/h4-7,14,16-17H,1,8-13,15,26H2,2-3H3,(H,28,33)(H,29,31)/b18-14+,27-16+
InChIKeyPWMSEEBCDSUKJL-DXSSFCHOSA-N
MW483.57 g/mol
LogP1.52
Rot. Bonds10

About methyl 2-[4-[[[1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-methoxybenzoate

methyl 2-[4-[[[1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-methoxybenzoate (PubChem CID 89070281) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is methyl 2-[4-[[[1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-methoxybenzoate
PubChem CID89070281
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Namemethyl 2-[4-[[[1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-methoxybenzoate
SMILESC=C/N=C/C(=C\N)C(=O)NC1(C(=O)NCC2CCN(c3cccc(OC)c3C(=O)OC)CC2)CC1
InChIInChI=1S/C25H33N5O5/c1-4-27-16-18(14-26)22(31)29-25(10-11-25)24(33)28-15-17-8-12-30(13-9-17)19-6-5-7-20(34-2)21(19)23(32)35-3/h4-7,14,16-17H,1,8-13,15,26H2,2-3H3,(H,28,33)(H,29,31)/b18-14+,27-16+
InChIKeyPWMSEEBCDSUKJL-DXSSFCHOSA-N
XLogP1.52
TPSA135.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[4-[[[1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-methoxybenzoate 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

methyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
CID 46215482
methyl 2-chloro-6-[4-[[[1-(1,2-oxazole-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
CID 46214149
N-[1-[[1-[3-fluoro-2-(2-hydroxypropanoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]-3-methoxybenzamide
CID 70889913
N-[1-[[1-[3-fluoro-2-(2-hydroxypropanoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyridazine-4-carboxamide
CID 70889676
N-[1-[[1-[3-fluoro-2-(2-hydroxypropanoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]-6-oxo-1H-pyridine-2-carboxamide
CID 70889938
methyl 2-[4-[[[1-[[(2,4-dimethylpyrimidin-5-yl)-hydroxymethyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate
CID 90816009
N-[1-[[1-[3-chloro-2-(2-hydroxypropanoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide
CID 70889857
1-[2-(4-ethylpiperidin-1-yl)-6-methoxyphenyl]ethanone
CID 113388848
methyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
CID 91037882
methyl 3-fluoro-5-[4-[[[1-(pyrimidin-5-yloxycarbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]pyridine-4-carboxylate
CID 68607483
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(methylamino)butanamide
CID 119870925
N-[1-[[1-[2-(benzylcarbamoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 46214323

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-methoxybenzoate?
The IUPAC name of methyl 2-[4-[[[1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-methoxybenzoate (CID 89070281) is methyl 2-[4-[[[1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-methoxybenzoate.
What is the SMILES notation for methyl 2-[4-[[[1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-methoxybenzoate?
The canonical SMILES for methyl 2-[4-[[[1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-methoxybenzoate is C=C/N=C/C(=C\N)C(=O)NC1(C(=O)NCC2CCN(c3cccc(OC)c3C(=O)OC)CC2)CC1.
What is the InChIKey of methyl 2-[4-[[[1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-methoxybenzoate?
The InChIKey is PWMSEEBCDSUKJL-DXSSFCHOSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-4-27-16-18(14-26)22(31)29-25(10-11-25)24(33)28-15-17-8-12-30(13-9-17)19-6-5-7-20(34-2)21(19)23(32)35-3/h4-7,14,16-17H,1,8-13,15,26H2,2-3H3,(H,28,33)(H,29,31)/b18-14+,27-16+.
What are the key properties of methyl 2-[4-[[[1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-methoxybenzoate?
methyl 2-[4-[[[1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-methoxybenzoate has a molecular weight of 483.57 g/mol, XLogP of 1.52, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-methoxybenzoate is sourced from PubChem (CID 89070281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).