7-amino-4-methyl-1H-quinolin-2-one;[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]methyl formate;2-[2-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(formyloxymethyl)amino]ethyl-[3-(5-methyl-7-oxo-8H-naphthalen-2-yl)-2-oxopropyl]amino]acetic acid

C74H98N14O24 — CID 157344772

About 7-amino-4-methyl-1H-quinolin-2-one;[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]methyl formate;2-[2-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(formyloxymethyl)amino]ethyl-[3-(5-methyl-7-oxo-8H-naphthalen-2-yl)-2-oxopropyl]amino]acetic acid

7-amino-4-methyl-1H-quinolin-2-one;[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]methyl formate;2-[2-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(formyloxymethyl)amino]ethyl-[3-(5-methyl-7-oxo-8H-naphthalen-2-yl)-2-oxopropyl]amino]acetic acid (PubChem CID 157344772) has the molecular formula C74H98N14O24 and a molecular weight of 1567.67 g/mol. Its IUPAC name is 7-amino-4-methyl-1H-quinolin-2-one;[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]methyl formate;2-[2-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(formyloxymethyl)amino]ethyl-[3-(5-methyl-7-oxo-8H-naphthalen-2-yl)-2-oxopropyl]amino]acetic acid.

Molecular Properties

• Compound Name: 7-amino-4-methyl-1H-quinolin-2-one;[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]methyl formate;2-[2-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(formyloxymethyl)amino]ethyl-[3-(5-methyl-7-oxo-8H-naphthalen-2-yl)-2-oxopropyl]amino]acetic acid
• PubChem CID: 157344772
• Molecular Formula: C74H98N14O24
• Molecular Weight: 1567.67 g/mol
• Exact Mass: 1566.69
• IUPAC Name: 7-amino-4-methyl-1H-quinolin-2-one;[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]methyl formate;2-[2-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(formyloxymethyl)amino]ethyl-[3-(5-methyl-7-oxo-8H-naphthalen-2-yl)-2-oxopropyl]amino]acetic acid
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)NCCOCCOCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Cc1ccc2c(c1)CC(=O)C=C2C)COC=O)CC(=O)O.Cc1cc(=O)[nH]c2cc(N)ccc12.O=COCN(CCN1CC(=O)OC(=O)C1)CCN1CC(=O)OC(=O)C1
• InChI: InChI=1S/C50H69N9O15.C14H19N3O8.C10H10N2O/c1-34-20-39(61)26-37-21-35(7-8-41(34)37)23-40(62)28-58(30-46(65)66)13-11-57(32-73-33-60)12-14-59(31-47(67)68)29-45(64)54-10-17-72-19-18-71-16-9-53-44(63)6-4-5-15-74-48-42(69-2)24-36(25-43(48)70-3)22-38-27-55-50(52)56-49(38)51;18-10-23-9-15(1-3-16-5-11(19)24-12(20)6-16)2-4-17-7-13(21)25-14(22)8-17;1-6-4-10(13)12-9-5-7(11)2-3-8(6)9/h7-8,20-21,24-25,27,33H,4-6,9-19,22-23,26,28-32H2,1-3H3,(H,53,63)(H,54,64)(H,65,66)(H,67,68)(H4,51,52,55,56);10H,1-9H2;2-5H,11H2,1H3,(H,12,13)
• InChIKey: BGVAEQQAJHYMIY-UHFFFAOYSA-N
• XLogP: -0.78
• TPSA: 508.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 47
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1567.67
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-methyl-1H-quinolin-2-one;[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]methyl formate;2-[2-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(formyloxymethyl)amino]ethyl-[3-(5-methyl-7-oxo-8H-naphthalen-2-yl)-2-oxopropyl]amino]acetic acid?

The IUPAC name of 7-amino-4-methyl-1H-quinolin-2-one;[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]methyl formate;2-[2-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(formyloxymethyl)amino]ethyl-[3-(5-methyl-7-oxo-8H-naphthalen-2-yl)-2-oxopropyl]amino]acetic acid (CID 157344772) is 7-amino-4-methyl-1H-quinolin-2-one;[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]methyl formate;2-[2-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(formyloxymethyl)amino]ethyl-[3-(5-methyl-7-oxo-8H-naphthalen-2-yl)-2-oxopropyl]amino]acetic acid.

What is the SMILES notation for 7-amino-4-methyl-1H-quinolin-2-one;[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]methyl formate;2-[2-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(formyloxymethyl)amino]ethyl-[3-(5-methyl-7-oxo-8H-naphthalen-2-yl)-2-oxopropyl]amino]acetic acid?

The canonical SMILES for 7-amino-4-methyl-1H-quinolin-2-one;[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]methyl formate;2-[2-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(formyloxymethyl)amino]ethyl-[3-(5-methyl-7-oxo-8H-naphthalen-2-yl)-2-oxopropyl]amino]acetic acid is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)NCCOCCOCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Cc1ccc2c(c1)CC(=O)C=C2C)COC=O)CC(=O)O.Cc1cc(=O)[nH]c2cc(N)ccc12.O=COCN(CCN1CC(=O)OC(=O)C1)CCN1CC(=O)OC(=O)C1.

What is the InChIKey of 7-amino-4-methyl-1H-quinolin-2-one;[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]methyl formate;2-[2-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(formyloxymethyl)amino]ethyl-[3-(5-methyl-7-oxo-8H-naphthalen-2-yl)-2-oxopropyl]amino]acetic acid?

The InChIKey is BGVAEQQAJHYMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H69N9O15.C14H19N3O8.C10H10N2O/c1-34-20-39(61)26-37-21-35(7-8-41(34)37)23-40(62)28-58(30-46(65)66)13-11-57(32-73-33-60)12-14-59(31-47(67)68)29-45(64)54-10-17-72-19-18-71-16-9-53-44(63)6-4-5-15-74-48-42(69-2)24-36(25-43(48)70-3)22-38-27-55-50(52)56-49(38)51;18-10-23-9-15(1-3-16-5-11(19)24-12(20)6-16)2-4-17-7-13(21)25-14(22)8-17;1-6-4-10(13)12-9-5-7(11)2-3-8(6)9/h7-8,20-21,24-25,27,33H,4-6,9-19,22-23,26,28-32H2,1-3H3,(H,53,63)(H,54,64)(H,65,66)(H,67,68)(H4,51,52,55,56);10H,1-9H2;2-5H,11H2,1H3,(H,12,13).

What are the key properties of 7-amino-4-methyl-1H-quinolin-2-one;[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]methyl formate;2-[2-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(formyloxymethyl)amino]ethyl-[3-(5-methyl-7-oxo-8H-naphthalen-2-yl)-2-oxopropyl]amino]acetic acid?

7-amino-4-methyl-1H-quinolin-2-one;[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]methyl formate;2-[2-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(formyloxymethyl)amino]ethyl-[3-(5-methyl-7-oxo-8H-naphthalen-2-yl)-2-oxopropyl]amino]acetic acid has a molecular weight of 1567.67 g/mol, XLogP of -0.78, 47 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-4-methyl-1H-quinolin-2-one;[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]methyl formate;2-[2-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(formyloxymethyl)amino]ethyl-[3-(5-methyl-7-oxo-8H-naphthalen-2-yl)-2-oxopropyl]amino]acetic acid is sourced from PubChem (CID 157344772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).