[1-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]phenoxy]benzoyl]piperidin-4-yl]methyl N-[1-oxo-2-(3-oxooxazinan-4-yl)-3H-isoindol-4-yl]carbamate;N-methylethanamine

C47H54N8O10 — CID 145160038

About [1-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]phenoxy]benzoyl]piperidin-4-yl]methyl N-[1-oxo-2-(3-oxooxazinan-4-yl)-3H-isoindol-4-yl]carbamate;N-methylethanamine

[1-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]phenoxy]benzoyl]piperidin-4-yl]methyl N-[1-oxo-2-(3-oxooxazinan-4-yl)-3H-isoindol-4-yl]carbamate;N-methylethanamine (PubChem CID 145160038) has the molecular formula C47H54N8O10 and a molecular weight of 891.00 g/mol. Its IUPAC name is [1-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]phenoxy]benzoyl]piperidin-4-yl]methyl N-[1-oxo-2-(3-oxooxazinan-4-yl)-3H-isoindol-4-yl]carbamate;N-methylethanamine.

Molecular Properties

• Compound Name: [1-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]phenoxy]benzoyl]piperidin-4-yl]methyl N-[1-oxo-2-(3-oxooxazinan-4-yl)-3H-isoindol-4-yl]carbamate;N-methylethanamine
• PubChem CID: 145160038
• Molecular Formula: C47H54N8O10
• Molecular Weight: 891.00 g/mol
• Exact Mass: 890.40
• IUPAC Name: [1-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]phenoxy]benzoyl]piperidin-4-yl]methyl N-[1-oxo-2-(3-oxooxazinan-4-yl)-3H-isoindol-4-yl]carbamate;N-methylethanamine
• SMILES: CCNC.[H]/N=C(\C=O)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(Oc2ccc(C(=O)N3CCC(COC(=O)Nc4cccc5c4CN(C4CCONC4=O)C5=O)CC3)cc2)cc1
• InChI: InChI=1S/C44H45N7O10.C3H9N/c1-25(2)32-20-33(38(54)21-37(32)53)40(46)51(39(45)23-52)28-8-12-30(13-9-28)61-29-10-6-27(7-11-29)42(56)49-17-14-26(15-18-49)24-59-44(58)47-35-5-3-4-31-34(35)22-50(43(31)57)36-16-19-60-48-41(36)55;1-3-4-2/h3-13,20-21,23,25-26,36,45-46,53-54H,14-19,22,24H2,1-2H3,(H,47,58)(H,48,55);4H,3H2,1-2H3/b45-39+,46-40+
• InChIKey: DGISUHNKNACWGI-XTNFVRSNSA-N
• XLogP: 6.12
• TPSA: 247.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	891.00
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]phenoxy]benzoyl]piperidin-4-yl]methyl N-[1-oxo-2-(3-oxooxazinan-4-yl)-3H-isoindol-4-yl]carbamate;N-methylethanamine?

The IUPAC name of [1-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]phenoxy]benzoyl]piperidin-4-yl]methyl N-[1-oxo-2-(3-oxooxazinan-4-yl)-3H-isoindol-4-yl]carbamate;N-methylethanamine (CID 145160038) is [1-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]phenoxy]benzoyl]piperidin-4-yl]methyl N-[1-oxo-2-(3-oxooxazinan-4-yl)-3H-isoindol-4-yl]carbamate;N-methylethanamine.

What is the SMILES notation for [1-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]phenoxy]benzoyl]piperidin-4-yl]methyl N-[1-oxo-2-(3-oxooxazinan-4-yl)-3H-isoindol-4-yl]carbamate;N-methylethanamine?

The canonical SMILES for [1-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]phenoxy]benzoyl]piperidin-4-yl]methyl N-[1-oxo-2-(3-oxooxazinan-4-yl)-3H-isoindol-4-yl]carbamate;N-methylethanamine is CCNC.[H]/N=C(\C=O)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(Oc2ccc(C(=O)N3CCC(COC(=O)Nc4cccc5c4CN(C4CCONC4=O)C5=O)CC3)cc2)cc1.

What is the InChIKey of [1-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]phenoxy]benzoyl]piperidin-4-yl]methyl N-[1-oxo-2-(3-oxooxazinan-4-yl)-3H-isoindol-4-yl]carbamate;N-methylethanamine?

The InChIKey is DGISUHNKNACWGI-XTNFVRSNSA-N. The full InChI is InChI=1S/C44H45N7O10.C3H9N/c1-25(2)32-20-33(38(54)21-37(32)53)40(46)51(39(45)23-52)28-8-12-30(13-9-28)61-29-10-6-27(7-11-29)42(56)49-17-14-26(15-18-49)24-59-44(58)47-35-5-3-4-31-34(35)22-50(43(31)57)36-16-19-60-48-41(36)55;1-3-4-2/h3-13,20-21,23,25-26,36,45-46,53-54H,14-19,22,24H2,1-2H3,(H,47,58)(H,48,55);4H,3H2,1-2H3/b45-39+,46-40+;.

What are the key properties of [1-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]phenoxy]benzoyl]piperidin-4-yl]methyl N-[1-oxo-2-(3-oxooxazinan-4-yl)-3H-isoindol-4-yl]carbamate;N-methylethanamine?

[1-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]phenoxy]benzoyl]piperidin-4-yl]methyl N-[1-oxo-2-(3-oxooxazinan-4-yl)-3H-isoindol-4-yl]carbamate;N-methylethanamine has a molecular weight of 891.00 g/mol, XLogP of 6.12, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]phenoxy]benzoyl]piperidin-4-yl]methyl N-[1-oxo-2-(3-oxooxazinan-4-yl)-3H-isoindol-4-yl]carbamate;N-methylethanamine is sourced from PubChem (CID 145160038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).