[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate

C53H56N10O9 — CID 139394365

About [4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate

[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate (PubChem CID 139394365) has the molecular formula C53H56N10O9 and a molecular weight of 977.09 g/mol. Its IUPAC name is [4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate
• PubChem CID: 139394365
• Molecular Formula: C53H56N10O9
• Molecular Weight: 977.09 g/mol
• Exact Mass: 976.42
• IUPAC Name: [4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate
• SMILES: COc1cc(N(Cc2ccc3nc(N)nc(N)c3c2C)C(=O)Oc2ccc(C(=O)N3CCC(CCn4ccc5cc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)ccc54)CC3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C53H56N10O9/c1-29(2)38-26-39(43(65)27-42(38)64)49-58-59-52(67)63(49)35-10-14-41-33(23-35)18-22-60(41)19-15-31-16-20-61(21-17-31)50(66)32-7-11-37(12-8-32)72-53(68)62(36-24-44(69-4)47(71-6)45(25-36)70-5)28-34-9-13-40-46(30(34)3)48(54)57-51(55)56-40/h7-14,18,22-27,29,31,64-65H,15-17,19-21,28H2,1-6H3,(H,59,67)(H4,54,55,56,57)
• InChIKey: YPLNYZMKKZIEIA-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 251.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.09
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate?

The IUPAC name of [4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate (CID 139394365) is [4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate.

What is the SMILES notation for [4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate?

The canonical SMILES for [4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate is COc1cc(N(Cc2ccc3nc(N)nc(N)c3c2C)C(=O)Oc2ccc(C(=O)N3CCC(CCn4ccc5cc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)ccc54)CC3)cc2)cc(OC)c1OC.

What is the InChIKey of [4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate?

The InChIKey is YPLNYZMKKZIEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56N10O9/c1-29(2)38-26-39(43(65)27-42(38)64)49-58-59-52(67)63(49)35-10-14-41-33(23-35)18-22-60(41)19-15-31-16-20-61(21-17-31)50(66)32-7-11-37(12-8-32)72-53(68)62(36-24-44(69-4)47(71-6)45(25-36)70-5)28-34-9-13-40-46(30(34)3)48(54)57-51(55)56-40/h7-14,18,22-27,29,31,64-65H,15-17,19-21,28H2,1-6H3,(H,59,67)(H4,54,55,56,57).

What are the key properties of [4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate?

[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate has a molecular weight of 977.09 g/mol, XLogP of 8.31, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate is sourced from PubChem (CID 139394365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).