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

C40H39N9O9 — CID 121427806

IUPAC4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C40H39N9O9/c1-47-26-11-5-4-9-23(26)37(54)48(2)28-20-43-40(46-34(28)47)44-25-14-13-22(19-30(25)57-3)35(52)42-18-7-6-17-41-32(51)21-58-29-12-8-10-24-33(29)39(56)49(38(24)55)27-15-16-31(50)45-36(27)53/h4-5,8-14,19-20,27H,6-7,15-18,21H2,1-3H3,(H,41,51)(H,42,52)(H,43,44,46)(H,45,50,53)
InChIKeyVEVMVFJHHBEQSP-UHFFFAOYSA-N
MW789.81 g/mol
LogP2.69
Rot. Bonds13

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

4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide (PubChem CID 121427806) has the molecular formula C40H39N9O9 and a molecular weight of 789.81 g/mol. Its IUPAC name is 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide
PubChem CID121427806
Molecular FormulaC40H39N9O9
Molecular Weight789.81 g/mol
Exact Mass789.29
IUPAC Name4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C40H39N9O9/c1-47-26-11-5-4-9-23(26)37(54)48(2)28-20-43-40(46-34(28)47)44-25-14-13-22(19-30(25)57-3)35(52)42-18-7-6-17-41-32(51)21-58-29-12-8-10-24-33(29)39(56)49(38(24)55)27-15-16-31(50)45-36(27)53/h4-5,8-14,19-20,27H,6-7,15-18,21H2,1-3H3,(H,41,51)(H,42,52)(H,43,44,46)(H,45,50,53)
InChIKeyVEVMVFJHHBEQSP-UHFFFAOYSA-N
XLogP2.69
TPSA221.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.81
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide?
The IUPAC name of 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide (CID 121427806) is 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide.
What is the SMILES notation for 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide?
The canonical SMILES for 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide is COc1cc(C(=O)NCCCCNC(=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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide?
The InChIKey is VEVMVFJHHBEQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N9O9/c1-47-26-11-5-4-9-23(26)37(54)48(2)28-20-43-40(46-34(28)47)44-25-14-13-22(19-30(25)57-3)35(52)42-18-7-6-17-41-32(51)21-58-29-12-8-10-24-33(29)39(56)49(38(24)55)27-15-16-31(50)45-36(27)53/h4-5,8-14,19-20,27H,6-7,15-18,21H2,1-3H3,(H,41,51)(H,42,52)(H,43,44,46)(H,45,50,53).
What are the key properties of 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide?
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide has a molecular weight of 789.81 g/mol, XLogP of 2.69, 13 rotatable bonds, 4 hydrogen bond donors, and 13 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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide is sourced from PubChem (CID 121427806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).