tert-butyl 3-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate

C30H38N6O3 — CID 142467185

About tert-butyl 3-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 142467185) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is tert-butyl 3-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 142467185
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: tert-butyl 3-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate
• SMILES: CN1CCC(NC(=O)c2ccc(-c3cc(NC4CCN(C(=O)OC(C)(C)C)C4)c4cnccc4n3)cc2)CC1
• InChI: InChI=1S/C30H38N6O3/c1-30(2,3)39-29(38)36-16-12-23(19-36)32-27-17-26(34-25-9-13-31-18-24(25)27)20-5-7-21(8-6-20)28(37)33-22-10-14-35(4)15-11-22/h5-9,13,17-18,22-23H,10-12,14-16,19H2,1-4H3,(H,32,34)(H,33,37)
• InChIKey: AQXQMVMJGYNXIX-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate (CID 142467185) is tert-butyl 3-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate is CN1CCC(NC(=O)c2ccc(-c3cc(NC4CCN(C(=O)OC(C)(C)C)C4)c4cnccc4n3)cc2)CC1.

What is the InChIKey of tert-butyl 3-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate?

The InChIKey is AQXQMVMJGYNXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-30(2,3)39-29(38)36-16-12-23(19-36)32-27-17-26(34-25-9-13-31-18-24(25)27)20-5-7-21(8-6-20)28(37)33-22-10-14-35(4)15-11-22/h5-9,13,17-18,22-23H,10-12,14-16,19H2,1-4H3,(H,32,34)(H,33,37).

What are the key properties of tert-butyl 3-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate?

tert-butyl 3-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142467185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).