1-[2-[2-[3-[3-[(Z)-5-amino-3-(diaminomethylidene)-5-(2-hydroxyphenyl)pent-4-enyl]-9-azabicyclo[4.2.1]nonan-9-yl]phenoxy]ethylamino]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]urea

C49H63N9O8 — CID 156732407

About 1-[2-[2-[3-[3-[(Z)-5-amino-3-(diaminomethylidene)-5-(2-hydroxyphenyl)pent-4-enyl]-9-azabicyclo[4.2.1]nonan-9-yl]phenoxy]ethylamino]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]urea

1-[2-[2-[3-[3-[(Z)-5-amino-3-(diaminomethylidene)-5-(2-hydroxyphenyl)pent-4-enyl]-9-azabicyclo[4.2.1]nonan-9-yl]phenoxy]ethylamino]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]urea (PubChem CID 156732407) has the molecular formula C49H63N9O8 and a molecular weight of 906.10 g/mol. Its IUPAC name is 1-[2-[2-[3-[3-[(Z)-5-amino-3-(diaminomethylidene)-5-(2-hydroxyphenyl)pent-4-enyl]-9-azabicyclo[4.2.1]nonan-9-yl]phenoxy]ethylamino]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[3-[3-[(Z)-5-amino-3-(diaminomethylidene)-5-(2-hydroxyphenyl)pent-4-enyl]-9-azabicyclo[4.2.1]nonan-9-yl]phenoxy]ethylamino]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]urea
• PubChem CID: 156732407
• Molecular Formula: C49H63N9O8
• Molecular Weight: 906.10 g/mol
• Exact Mass: 905.48
• IUPAC Name: 1-[2-[2-[3-[3-[(Z)-5-amino-3-(diaminomethylidene)-5-(2-hydroxyphenyl)pent-4-enyl]-9-azabicyclo[4.2.1]nonan-9-yl]phenoxy]ethylamino]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]urea
• SMILES: CCC(CCNC(=O)NCCNCCOc1cccc(N2C3CCC(CCC(/C=C(\N)c4ccccc4O)=C(N)N)CC2CC3)c1)Oc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C49H63N9O8/c1-2-35(66-37-16-17-38-40(29-37)48(63)58(47(38)62)42-18-19-44(60)56-46(42)61)20-21-54-49(64)55-23-22-53-24-25-65-36-7-5-6-33(28-36)57-32-13-11-30(26-34(57)15-14-32)10-12-31(45(51)52)27-41(50)39-8-3-4-9-43(39)59/h3-9,16-17,27-30,32,34-35,42,53,59H,2,10-15,18-26,50-52H2,1H3,(H2,54,55,64)(H,56,60,61)/b41-27-
• InChIKey: YRZGCQQDVQZUAT-CBALNBDPSA-N
• XLogP: 4.36
• TPSA: 256.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.10
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[3-[(Z)-5-amino-3-(diaminomethylidene)-5-(2-hydroxyphenyl)pent-4-enyl]-9-azabicyclo[4.2.1]nonan-9-yl]phenoxy]ethylamino]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]urea?

The IUPAC name of 1-[2-[2-[3-[3-[(Z)-5-amino-3-(diaminomethylidene)-5-(2-hydroxyphenyl)pent-4-enyl]-9-azabicyclo[4.2.1]nonan-9-yl]phenoxy]ethylamino]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]urea (CID 156732407) is 1-[2-[2-[3-[3-[(Z)-5-amino-3-(diaminomethylidene)-5-(2-hydroxyphenyl)pent-4-enyl]-9-azabicyclo[4.2.1]nonan-9-yl]phenoxy]ethylamino]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]urea.

What is the SMILES notation for 1-[2-[2-[3-[3-[(Z)-5-amino-3-(diaminomethylidene)-5-(2-hydroxyphenyl)pent-4-enyl]-9-azabicyclo[4.2.1]nonan-9-yl]phenoxy]ethylamino]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]urea?

The canonical SMILES for 1-[2-[2-[3-[3-[(Z)-5-amino-3-(diaminomethylidene)-5-(2-hydroxyphenyl)pent-4-enyl]-9-azabicyclo[4.2.1]nonan-9-yl]phenoxy]ethylamino]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]urea is CCC(CCNC(=O)NCCNCCOc1cccc(N2C3CCC(CCC(/C=C(\N)c4ccccc4O)=C(N)N)CC2CC3)c1)Oc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 1-[2-[2-[3-[3-[(Z)-5-amino-3-(diaminomethylidene)-5-(2-hydroxyphenyl)pent-4-enyl]-9-azabicyclo[4.2.1]nonan-9-yl]phenoxy]ethylamino]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]urea?

The InChIKey is YRZGCQQDVQZUAT-CBALNBDPSA-N. The full InChI is InChI=1S/C49H63N9O8/c1-2-35(66-37-16-17-38-40(29-37)48(63)58(47(38)62)42-18-19-44(60)56-46(42)61)20-21-54-49(64)55-23-22-53-24-25-65-36-7-5-6-33(28-36)57-32-13-11-30(26-34(57)15-14-32)10-12-31(45(51)52)27-41(50)39-8-3-4-9-43(39)59/h3-9,16-17,27-30,32,34-35,42,53,59H,2,10-15,18-26,50-52H2,1H3,(H2,54,55,64)(H,56,60,61)/b41-27-.

What are the key properties of 1-[2-[2-[3-[3-[(Z)-5-amino-3-(diaminomethylidene)-5-(2-hydroxyphenyl)pent-4-enyl]-9-azabicyclo[4.2.1]nonan-9-yl]phenoxy]ethylamino]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]urea?

1-[2-[2-[3-[3-[(Z)-5-amino-3-(diaminomethylidene)-5-(2-hydroxyphenyl)pent-4-enyl]-9-azabicyclo[4.2.1]nonan-9-yl]phenoxy]ethylamino]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]urea has a molecular weight of 906.10 g/mol, XLogP of 4.36, 20 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-[3-[(Z)-5-amino-3-(diaminomethylidene)-5-(2-hydroxyphenyl)pent-4-enyl]-9-azabicyclo[4.2.1]nonan-9-yl]phenoxy]ethylamino]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]urea is sourced from PubChem (CID 156732407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).