N-[2-[3-[cyclohexyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]-4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)benzamide

C42H55N5O7 — CID 51356507

IUPACN-[2-[3-[cyclohexyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]-4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)benzamide
SMILESCN1CCC(c2ccccc2)(c2cc(C(=O)NCCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)ccc2O)CC1
InChIInChI=1S/C42H55N5O7/c1-46-23-18-42(19-24-46,32-8-4-2-5-9-32)34-28-31(13-14-35(34)48)41(52)44-22-27-53-26-17-38(51)47(33-10-6-3-7-11-33)25-21-43-20-16-30-12-15-36(49)39-40(30)54-29-37(50)45-39/h2,4-5,8-9,12-15,28,33,43,48-49H,3,6-7,10-11,16-27,29H2,1H3,(H,44,52)(H,45,50)
InChIKeyNLELTFWLNACGMI-UHFFFAOYSA-N
MW741.93 g/mol
LogP4.57
Rot. Bonds16

About N-[2-[3-[cyclohexyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]-4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)benzamide

N-[2-[3-[cyclohexyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]-4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)benzamide (PubChem CID 51356507) has the molecular formula C42H55N5O7 and a molecular weight of 741.93 g/mol. Its IUPAC name is N-[2-[3-[cyclohexyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]-4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)benzamide.

Molecular Properties

Compound NameN-[2-[3-[cyclohexyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]-4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)benzamide
PubChem CID51356507
Molecular FormulaC42H55N5O7
Molecular Weight741.93 g/mol
Exact Mass741.41
IUPAC NameN-[2-[3-[cyclohexyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]-4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)benzamide
SMILESCN1CCC(c2ccccc2)(c2cc(C(=O)NCCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)ccc2O)CC1
InChIInChI=1S/C42H55N5O7/c1-46-23-18-42(19-24-46,32-8-4-2-5-9-32)34-28-31(13-14-35(34)48)41(52)44-22-27-53-26-17-38(51)47(33-10-6-3-7-11-33)25-21-43-20-16-30-12-15-36(49)39-40(30)54-29-37(50)45-39/h2,4-5,8-9,12-15,28,33,43,48-49H,3,6-7,10-11,16-27,29H2,1H3,(H,44,52)(H,45,50)
InChIKeyNLELTFWLNACGMI-UHFFFAOYSA-N
XLogP4.57
TPSA152.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.93
LogP ≤ 54.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[3-[cyclohexyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]-4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[cyclohexyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]-4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)benzamide?
The IUPAC name of N-[2-[3-[cyclohexyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]-4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)benzamide (CID 51356507) is N-[2-[3-[cyclohexyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]-4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)benzamide.
What is the SMILES notation for N-[2-[3-[cyclohexyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]-4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)benzamide?
The canonical SMILES for N-[2-[3-[cyclohexyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]-4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)benzamide is CN1CCC(c2ccccc2)(c2cc(C(=O)NCCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)ccc2O)CC1.
What is the InChIKey of N-[2-[3-[cyclohexyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]-4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)benzamide?
The InChIKey is NLELTFWLNACGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N5O7/c1-46-23-18-42(19-24-46,32-8-4-2-5-9-32)34-28-31(13-14-35(34)48)41(52)44-22-27-53-26-17-38(51)47(33-10-6-3-7-11-33)25-21-43-20-16-30-12-15-36(49)39-40(30)54-29-37(50)45-39/h2,4-5,8-9,12-15,28,33,43,48-49H,3,6-7,10-11,16-27,29H2,1H3,(H,44,52)(H,45,50).
What are the key properties of N-[2-[3-[cyclohexyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]-4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)benzamide?
N-[2-[3-[cyclohexyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]-4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)benzamide has a molecular weight of 741.93 g/mol, XLogP of 4.57, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[cyclohexyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]-4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)benzamide is sourced from PubChem (CID 51356507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).