tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate

C30H40N6O5 — CID 169041541

About tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate

tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate (PubChem CID 169041541) has the molecular formula C30H40N6O5 and a molecular weight of 564.69 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate
• PubChem CID: 169041541
• Molecular Formula: C30H40N6O5
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.31
• IUPAC Name: tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate
• SMILES: [C-]#[N+][C@@H]1CCCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)OC(C)(C)C)CC3)cc12
• InChI: InChI=1S/C30H40N6O5/c1-30(2,3)41-29(39)35-17-15-34(16-18-35)13-7-19-40-22-9-10-25-24(20-22)23(11-12-32-25)28(38)33-21-27(37)36-14-6-5-8-26(36)31-4/h9-12,20,26H,5-8,13-19,21H2,1-3H3,(H,33,38)/t26-/m0/s1
• InChIKey: ROFQDFQCCHWZGR-SANMLTNESA-N
• XLogP: 3.54
• TPSA: 108.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate (CID 169041541) is tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate is [C-]#[N+][C@@H]1CCCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)OC(C)(C)C)CC3)cc12.

What is the InChIKey of tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate?

The InChIKey is ROFQDFQCCHWZGR-SANMLTNESA-N. The full InChI is InChI=1S/C30H40N6O5/c1-30(2,3)41-29(39)35-17-15-34(16-18-35)13-7-19-40-22-9-10-25-24(20-22)23(11-12-32-25)28(38)33-21-27(37)36-14-6-5-8-26(36)31-4/h9-12,20,26H,5-8,13-19,21H2,1-3H3,(H,33,38)/t26-/m0/s1.

What are the key properties of tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate has a molecular weight of 564.69 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 169041541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).