methyl 4-[2-(8-tert-butyl-12,12-dimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-4-pyridinyl]piperidine-1-carboxylate

C36H47N7O3S — CID 156638903

About methyl 4-[2-(8-tert-butyl-12,12-dimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-4-pyridinyl]piperidine-1-carboxylate

methyl 4-[2-(8-tert-butyl-12,12-dimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-4-pyridinyl]piperidine-1-carboxylate (PubChem CID 156638903) has the molecular formula C36H47N7O3S and a molecular weight of 657.89 g/mol. Its IUPAC name is methyl 4-[2-(8-tert-butyl-12,12-dimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-4-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-(8-tert-butyl-12,12-dimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-4-pyridinyl]piperidine-1-carboxylate
• PubChem CID: 156638903
• Molecular Formula: C36H47N7O3S
• Molecular Weight: 657.89 g/mol
• Exact Mass: 657.35
• IUPAC Name: methyl 4-[2-(8-tert-butyl-12,12-dimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-4-pyridinyl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(c2ccnc(C3CCC4CN(c5nc(C(C)(C)C)ccc5C(=O)NSc5cccc(n5)N3)C(C)(C)C4)c2)CC1
• InChI: InChI=1S/C36H47N7O3S/c1-35(2,3)29-13-11-26-32(39-29)43-22-23(21-36(43,4)5)10-12-27(38-30-8-7-9-31(40-30)47-41-33(26)44)28-20-25(14-17-37-28)24-15-18-42(19-16-24)34(45)46-6/h7-9,11,13-14,17,20,23-24,27H,10,12,15-16,18-19,21-22H2,1-6H3,(H,38,40)(H,41,44)
• InChIKey: QOOYRICKCOUMHO-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.89
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(8-tert-butyl-12,12-dimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-4-pyridinyl]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[2-(8-tert-butyl-12,12-dimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-4-pyridinyl]piperidine-1-carboxylate (CID 156638903) is methyl 4-[2-(8-tert-butyl-12,12-dimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-4-pyridinyl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[2-(8-tert-butyl-12,12-dimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-4-pyridinyl]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[2-(8-tert-butyl-12,12-dimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-4-pyridinyl]piperidine-1-carboxylate is COC(=O)N1CCC(c2ccnc(C3CCC4CN(c5nc(C(C)(C)C)ccc5C(=O)NSc5cccc(n5)N3)C(C)(C)C4)c2)CC1.

What is the InChIKey of methyl 4-[2-(8-tert-butyl-12,12-dimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-4-pyridinyl]piperidine-1-carboxylate?

The InChIKey is QOOYRICKCOUMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N7O3S/c1-35(2,3)29-13-11-26-32(39-29)43-22-23(21-36(43,4)5)10-12-27(38-30-8-7-9-31(40-30)47-41-33(26)44)28-20-25(14-17-37-28)24-15-18-42(19-16-24)34(45)46-6/h7-9,11,13-14,17,20,23-24,27H,10,12,15-16,18-19,21-22H2,1-6H3,(H,38,40)(H,41,44).

What are the key properties of methyl 4-[2-(8-tert-butyl-12,12-dimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-4-pyridinyl]piperidine-1-carboxylate?

methyl 4-[2-(8-tert-butyl-12,12-dimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-4-pyridinyl]piperidine-1-carboxylate has a molecular weight of 657.89 g/mol, XLogP of 7.10, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-(8-tert-butyl-12,12-dimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-4-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 156638903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).