methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate

C27H34N4O4 — CID 67243984

IUPACmethyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(C/N=C(\N)N2CCN(C(=O)[C@](O)(c3ccccc3)C3CCCC3)CC2)cc1
InChIInChI=1S/C27H34N4O4/c1-35-24(32)21-13-11-20(12-14-21)19-29-26(28)31-17-15-30(16-18-31)25(33)27(34,23-9-5-6-10-23)22-7-3-2-4-8-22/h2-4,7-8,11-14,23,34H,5-6,9-10,15-19H2,1H3,(H2,28,29)/t27-/m0/s1
InChIKeyOJZZRUCMKOLUEZ-MHZLTWQESA-N
MW478.59 g/mol
LogP2.51
Rot. Bonds6

About methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate

methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate (PubChem CID 67243984) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate
PubChem CID67243984
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Namemethyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(C/N=C(\N)N2CCN(C(=O)[C@](O)(c3ccccc3)C3CCCC3)CC2)cc1
InChIInChI=1S/C27H34N4O4/c1-35-24(32)21-13-11-20(12-14-21)19-29-26(28)31-17-15-30(16-18-31)25(33)27(34,23-9-5-6-10-23)22-7-3-2-4-8-22/h2-4,7-8,11-14,23,34H,5-6,9-10,15-19H2,1H3,(H2,28,29)/t27-/m0/s1
InChIKeyOJZZRUCMKOLUEZ-MHZLTWQESA-N
XLogP2.51
TPSA108.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate (CID 67243984) is methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate is COC(=O)c1ccc(C/N=C(\N)N2CCN(C(=O)[C@](O)(c3ccccc3)C3CCCC3)CC2)cc1.
What is the InChIKey of methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate?
The InChIKey is OJZZRUCMKOLUEZ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H34N4O4/c1-35-24(32)21-13-11-20(12-14-21)19-29-26(28)31-17-15-30(16-18-31)25(33)27(34,23-9-5-6-10-23)22-7-3-2-4-8-22/h2-4,7-8,11-14,23,34H,5-6,9-10,15-19H2,1H3,(H2,28,29)/t27-/m0/s1.
What are the key properties of methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate?
methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate has a molecular weight of 478.59 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate is sourced from PubChem (CID 67243984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).