N-[amino-[4-[3-[[[(1R)-1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]amino]-hydroxymethyl]anilino]piperidin-4-yl]methylidene]pyridine-4-carboximidamide

C54H69N11O8 — CID 168969911

About N-[amino-[4-[3-[[[(1R)-1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]amino]-hydroxymethyl]anilino]piperidin-4-yl]methylidene]pyridine-4-carboximidamide

N-[amino-[4-[3-[[[(1R)-1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]amino]-hydroxymethyl]anilino]piperidin-4-yl]methylidene]pyridine-4-carboximidamide (PubChem CID 168969911) has the molecular formula C54H69N11O8 and a molecular weight of 1000.21 g/mol. Its IUPAC name is N-[amino-[4-[3-[[[(1R)-1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]amino]-hydroxymethyl]anilino]piperidin-4-yl]methylidene]pyridine-4-carboximidamide.

Molecular Properties

• Compound Name: N-[amino-[4-[3-[[[(1R)-1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]amino]-hydroxymethyl]anilino]piperidin-4-yl]methylidene]pyridine-4-carboximidamide
• PubChem CID: 168969911
• Molecular Formula: C54H69N11O8
• Molecular Weight: 1000.21 g/mol
• Exact Mass: 999.53
• IUPAC Name: N-[amino-[4-[3-[[[(1R)-1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]amino]-hydroxymethyl]anilino]piperidin-4-yl]methylidene]pyridine-4-carboximidamide
• SMILES: [H]/N=C(/N=C(\N)C1(Nc2cccc(C(O)N[C@H](C)c3cccc(OCCCCCOCCCOCC(=O)N4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)c3)c2)CCNCC1)c1ccncc1
• InChI: InChI=1S/C54H69N11O8/c1-37(59-50(68)40-9-5-10-42(32-40)62-54(18-22-58-23-19-54)53(56)61-49(55)38-16-20-57-21-17-38)39-8-6-11-44(34-39)73-31-4-2-3-28-71-29-7-30-72-36-48(67)64-26-24-63(25-27-64)43-12-13-45-41(33-43)35-65(52(45)70)46-14-15-47(66)60-51(46)69/h5-6,8-13,16-17,20-21,32-34,37,46,50,58-59,62,68H,2-4,7,14-15,18-19,22-31,35-36H2,1H3,(H3,55,56,61)(H,60,66,69)/t37-,46?,50?/m1/s1
• InChIKey: IVPABCNYZYKSRR-PPXTYYDMSA-N
• XLogP: 4.42
• TPSA: 249.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.21
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-[3-[[[(1R)-1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]amino]-hydroxymethyl]anilino]piperidin-4-yl]methylidene]pyridine-4-carboximidamide?

The IUPAC name of N-[amino-[4-[3-[[[(1R)-1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]amino]-hydroxymethyl]anilino]piperidin-4-yl]methylidene]pyridine-4-carboximidamide (CID 168969911) is N-[amino-[4-[3-[[[(1R)-1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]amino]-hydroxymethyl]anilino]piperidin-4-yl]methylidene]pyridine-4-carboximidamide.

What is the SMILES notation for N-[amino-[4-[3-[[[(1R)-1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]amino]-hydroxymethyl]anilino]piperidin-4-yl]methylidene]pyridine-4-carboximidamide?

The canonical SMILES for N-[amino-[4-[3-[[[(1R)-1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]amino]-hydroxymethyl]anilino]piperidin-4-yl]methylidene]pyridine-4-carboximidamide is [H]/N=C(/N=C(\N)C1(Nc2cccc(C(O)N[C@H](C)c3cccc(OCCCCCOCCCOCC(=O)N4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)c3)c2)CCNCC1)c1ccncc1.

What is the InChIKey of N-[amino-[4-[3-[[[(1R)-1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]amino]-hydroxymethyl]anilino]piperidin-4-yl]methylidene]pyridine-4-carboximidamide?

The InChIKey is IVPABCNYZYKSRR-PPXTYYDMSA-N. The full InChI is InChI=1S/C54H69N11O8/c1-37(59-50(68)40-9-5-10-42(32-40)62-54(18-22-58-23-19-54)53(56)61-49(55)38-16-20-57-21-17-38)39-8-6-11-44(34-39)73-31-4-2-3-28-71-29-7-30-72-36-48(67)64-26-24-63(25-27-64)43-12-13-45-41(33-43)35-65(52(45)70)46-14-15-47(66)60-51(46)69/h5-6,8-13,16-17,20-21,32-34,37,46,50,58-59,62,68H,2-4,7,14-15,18-19,22-31,35-36H2,1H3,(H3,55,56,61)(H,60,66,69)/t37-,46?,50?/m1/s1.

What are the key properties of N-[amino-[4-[3-[[[(1R)-1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]amino]-hydroxymethyl]anilino]piperidin-4-yl]methylidene]pyridine-4-carboximidamide?

N-[amino-[4-[3-[[[(1R)-1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]amino]-hydroxymethyl]anilino]piperidin-4-yl]methylidene]pyridine-4-carboximidamide has a molecular weight of 1000.21 g/mol, XLogP of 4.42, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[4-[3-[[[(1R)-1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]amino]-hydroxymethyl]anilino]piperidin-4-yl]methylidene]pyridine-4-carboximidamide is sourced from PubChem (CID 168969911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).