methyl 2-[3-[cyclohexanecarbonyl-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate

C32H36N2O4 — CID 145157214

IUPACmethyl 2-[3-[cyclohexanecarbonyl-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate
SMILESCNc1ccc(-c2ccc(C(O)N(C(=O)C3CCCCC3)c3cccc(C4CC4C(=O)OC)c3)cc2)cc1
InChIInChI=1S/C32H36N2O4/c1-33-26-17-15-22(16-18-26)21-11-13-24(14-12-21)31(36)34(30(35)23-7-4-3-5-8-23)27-10-6-9-25(19-27)28-20-29(28)32(37)38-2/h6,9-19,23,28-29,31,33,36H,3-5,7-8,20H2,1-2H3
InChIKeySRVXOQHAKSDVSJ-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.28
Rot. Bonds8

About methyl 2-[3-[cyclohexanecarbonyl-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate

methyl 2-[3-[cyclohexanecarbonyl-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate (PubChem CID 145157214) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is methyl 2-[3-[cyclohexanecarbonyl-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[cyclohexanecarbonyl-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate
PubChem CID145157214
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Namemethyl 2-[3-[cyclohexanecarbonyl-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate
SMILESCNc1ccc(-c2ccc(C(O)N(C(=O)C3CCCCC3)c3cccc(C4CC4C(=O)OC)c3)cc2)cc1
InChIInChI=1S/C32H36N2O4/c1-33-26-17-15-22(16-18-26)21-11-13-24(14-12-21)31(36)34(30(35)23-7-4-3-5-8-23)27-10-6-9-25(19-27)28-20-29(28)32(37)38-2/h6,9-19,23,28-29,31,33,36H,3-5,7-8,20H2,1-2H3
InChIKeySRVXOQHAKSDVSJ-UHFFFAOYSA-N
XLogP6.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[cyclohexanecarbonyl-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[3-[cyclohexanecarbonyl-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate (CID 145157214) is methyl 2-[3-[cyclohexanecarbonyl-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[3-[cyclohexanecarbonyl-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[3-[cyclohexanecarbonyl-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate is CNc1ccc(-c2ccc(C(O)N(C(=O)C3CCCCC3)c3cccc(C4CC4C(=O)OC)c3)cc2)cc1.
What is the InChIKey of methyl 2-[3-[cyclohexanecarbonyl-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate?
The InChIKey is SRVXOQHAKSDVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-33-26-17-15-22(16-18-26)21-11-13-24(14-12-21)31(36)34(30(35)23-7-4-3-5-8-23)27-10-6-9-25(19-27)28-20-29(28)32(37)38-2/h6,9-19,23,28-29,31,33,36H,3-5,7-8,20H2,1-2H3.
What are the key properties of methyl 2-[3-[cyclohexanecarbonyl-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate?
methyl 2-[3-[cyclohexanecarbonyl-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate has a molecular weight of 512.65 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[cyclohexanecarbonyl-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 145157214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).