4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide

C46H51N9O12 — CID 121427801

IUPAC4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCCOCCOCCOCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C46H51N9O12/c1-53-32-11-5-4-9-29(32)43(60)54(2)34-26-49-46(52-40(34)53)50-31-14-13-28(25-36(31)63-3)41(58)48-18-8-20-65-22-24-66-23-21-64-19-7-17-47-38(57)27-67-35-12-6-10-30-39(35)45(62)55(44(30)61)33-15-16-37(56)51-42(33)59/h4-6,9-14,25-26,33H,7-8,15-24,27H2,1-3H3,(H,47,57)(H,48,58)(H,49,50,52)(H,51,56,59)
InChIKeyISEZBLQKECWYJU-UHFFFAOYSA-N
MW921.96 g/mol
LogP2.74
Rot. Bonds22

About 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide

4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide (PubChem CID 121427801) has the molecular formula C46H51N9O12 and a molecular weight of 921.96 g/mol. Its IUPAC name is 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide
PubChem CID121427801
Molecular FormulaC46H51N9O12
Molecular Weight921.96 g/mol
Exact Mass921.37
IUPAC Name4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCCOCCOCCOCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C46H51N9O12/c1-53-32-11-5-4-9-29(32)43(60)54(2)34-26-49-46(52-40(34)53)50-31-14-13-28(25-36(31)63-3)41(58)48-18-8-20-65-22-24-66-23-21-64-19-7-17-47-38(57)27-67-35-12-6-10-30-39(35)45(62)55(44(30)61)33-15-16-37(56)51-42(33)59/h4-6,9-14,25-26,33H,7-8,15-24,27H2,1-3H3,(H,47,57)(H,48,58)(H,49,50,52)(H,51,56,59)
InChIKeyISEZBLQKECWYJU-UHFFFAOYSA-N
XLogP2.74
TPSA249.26 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.96
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide?
The IUPAC name of 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide (CID 121427801) is 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide.
What is the SMILES notation for 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide?
The canonical SMILES for 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide is COc1cc(C(=O)NCCCOCCOCCOCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide?
The InChIKey is ISEZBLQKECWYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N9O12/c1-53-32-11-5-4-9-29(32)43(60)54(2)34-26-49-46(52-40(34)53)50-31-14-13-28(25-36(31)63-3)41(58)48-18-8-20-65-22-24-66-23-21-64-19-7-17-47-38(57)27-67-35-12-6-10-30-39(35)45(62)55(44(30)61)33-15-16-37(56)51-42(33)59/h4-6,9-14,25-26,33H,7-8,15-24,27H2,1-3H3,(H,47,57)(H,48,58)(H,49,50,52)(H,51,56,59).
What are the key properties of 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide?
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide has a molecular weight of 921.96 g/mol, XLogP of 2.74, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide is sourced from PubChem (CID 121427801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).