methyl [1-methyl-3-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]indol-5-yl] carbonate

C27H25N7O5 — CID 68869620

About methyl [1-methyl-3-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]indol-5-yl] carbonate

methyl [1-methyl-3-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]indol-5-yl] carbonate (PubChem CID 68869620) has the molecular formula C27H25N7O5 and a molecular weight of 527.54 g/mol. Its IUPAC name is methyl [1-methyl-3-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]indol-5-yl] carbonate.

Molecular Properties

• Compound Name: methyl [1-methyl-3-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]indol-5-yl] carbonate
• PubChem CID: 68869620
• Molecular Formula: C27H25N7O5
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.19
• IUPAC Name: methyl [1-methyl-3-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]indol-5-yl] carbonate
• SMILES: COC(=O)Oc1ccc2c(c1)c(C(=O)c1cc(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncn1)cn2C
• InChI: InChI=1S/C27H25N7O5/c1-32-14-19(18-12-17(5-6-21(18)32)39-27(37)38-2)24(35)20-13-23(30-15-29-20)33-10-7-16(8-11-33)34-22-4-3-9-28-25(22)31-26(34)36/h3-6,9,12-16H,7-8,10-11H2,1-2H3,(H,28,31,36)
• InChIKey: PYULLHPKZWIZGJ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 137.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl [1-methyl-3-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]indol-5-yl] carbonate?

The IUPAC name of methyl [1-methyl-3-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]indol-5-yl] carbonate (CID 68869620) is methyl [1-methyl-3-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]indol-5-yl] carbonate.

What is the SMILES notation for methyl [1-methyl-3-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]indol-5-yl] carbonate?

The canonical SMILES for methyl [1-methyl-3-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]indol-5-yl] carbonate is COC(=O)Oc1ccc2c(c1)c(C(=O)c1cc(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncn1)cn2C.

What is the InChIKey of methyl [1-methyl-3-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]indol-5-yl] carbonate?

The InChIKey is PYULLHPKZWIZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O5/c1-32-14-19(18-12-17(5-6-21(18)32)39-27(37)38-2)24(35)20-13-23(30-15-29-20)33-10-7-16(8-11-33)34-22-4-3-9-28-25(22)31-26(34)36/h3-6,9,12-16H,7-8,10-11H2,1-2H3,(H,28,31,36).

What are the key properties of methyl [1-methyl-3-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]indol-5-yl] carbonate?

methyl [1-methyl-3-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]indol-5-yl] carbonate has a molecular weight of 527.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl [1-methyl-3-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]indol-5-yl] carbonate is sourced from PubChem (CID 68869620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).