1-ethoxycarbonyloxyethyl 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate

C30H34N6O6 — CID 86279299

About 1-ethoxycarbonyloxyethyl 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate

1-ethoxycarbonyloxyethyl 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate (PubChem CID 86279299) has the molecular formula C30H34N6O6 and a molecular weight of 574.64 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: 1-ethoxycarbonyloxyethyl 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate
• PubChem CID: 86279299
• Molecular Formula: C30H34N6O6
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.25
• IUPAC Name: 1-ethoxycarbonyloxyethyl 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate
• SMILES: CCOC(=O)OC(C)OC(=O)c1c(-c2ccc(C(=O)N(c3nccc4ccn(C)c34)[C@@H]3CCCNC3)cc2)cnn1C
• InChI: InChI=1S/C30H34N6O6/c1-5-40-30(39)42-19(2)41-29(38)26-24(18-33-35(26)4)20-8-10-22(11-9-20)28(37)36(23-7-6-14-31-17-23)27-25-21(12-15-32-27)13-16-34(25)3/h8-13,15-16,18-19,23,31H,5-7,14,17H2,1-4H3/t19?,23-/m1/s1
• InChIKey: RTJNOCVFOLRQLS-LEQGEALCSA-N
• XLogP: 4.05
• TPSA: 129.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate?

The IUPAC name of 1-ethoxycarbonyloxyethyl 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate (CID 86279299) is 1-ethoxycarbonyloxyethyl 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate.

What is the SMILES notation for 1-ethoxycarbonyloxyethyl 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate?

The canonical SMILES for 1-ethoxycarbonyloxyethyl 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate is CCOC(=O)OC(C)OC(=O)c1c(-c2ccc(C(=O)N(c3nccc4ccn(C)c34)[C@@H]3CCCNC3)cc2)cnn1C.

What is the InChIKey of 1-ethoxycarbonyloxyethyl 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate?

The InChIKey is RTJNOCVFOLRQLS-LEQGEALCSA-N. The full InChI is InChI=1S/C30H34N6O6/c1-5-40-30(39)42-19(2)41-29(38)26-24(18-33-35(26)4)20-8-10-22(11-9-20)28(37)36(23-7-6-14-31-17-23)27-25-21(12-15-32-27)13-16-34(25)3/h8-13,15-16,18-19,23,31H,5-7,14,17H2,1-4H3/t19?,23-/m1/s1.

What are the key properties of 1-ethoxycarbonyloxyethyl 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate?

1-ethoxycarbonyloxyethyl 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate has a molecular weight of 574.64 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxycarbonyloxyethyl 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 86279299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).