tert-butyl 4-[6-[(2-chloro-5-oxo-6H-1,6-naphthyridin-4-yl)amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidine-1-carboxylate

C29H32ClN7O3 — CID 177347908

About tert-butyl 4-[6-[(2-chloro-5-oxo-6H-1,6-naphthyridin-4-yl)amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidine-1-carboxylate

tert-butyl 4-[6-[(2-chloro-5-oxo-6H-1,6-naphthyridin-4-yl)amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidine-1-carboxylate (PubChem CID 177347908) has the molecular formula C29H32ClN7O3 and a molecular weight of 562.07 g/mol. Its IUPAC name is tert-butyl 4-[6-[(2-chloro-5-oxo-6H-1,6-naphthyridin-4-yl)amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[(2-chloro-5-oxo-6H-1,6-naphthyridin-4-yl)amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidine-1-carboxylate
• PubChem CID: 177347908
• Molecular Formula: C29H32ClN7O3
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.23
• IUPAC Name: tert-butyl 4-[6-[(2-chloro-5-oxo-6H-1,6-naphthyridin-4-yl)amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidine-1-carboxylate
• SMILES: CN1Cc2c(cnn2C2CCN(C(=O)OC(C)(C)C)CC2)-c2cccc(Nc3cc(Cl)nc4cc[nH]c(=O)c34)c21
• InChI: InChI=1S/C29H32ClN7O3/c1-29(2,3)40-28(39)36-12-9-17(10-13-36)37-23-16-35(4)26-18(19(23)15-32-37)6-5-7-21(26)33-22-14-24(30)34-20-8-11-31-27(38)25(20)22/h5-8,11,14-15,17H,9-10,12-13,16H2,1-4H3,(H,31,38)(H,33,34)
• InChIKey: BIEGDXWFEACMHY-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 108.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(2-chloro-5-oxo-6H-1,6-naphthyridin-4-yl)amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[(2-chloro-5-oxo-6H-1,6-naphthyridin-4-yl)amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidine-1-carboxylate (CID 177347908) is tert-butyl 4-[6-[(2-chloro-5-oxo-6H-1,6-naphthyridin-4-yl)amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[(2-chloro-5-oxo-6H-1,6-naphthyridin-4-yl)amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[(2-chloro-5-oxo-6H-1,6-naphthyridin-4-yl)amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidine-1-carboxylate is CN1Cc2c(cnn2C2CCN(C(=O)OC(C)(C)C)CC2)-c2cccc(Nc3cc(Cl)nc4cc[nH]c(=O)c34)c21.

What is the InChIKey of tert-butyl 4-[6-[(2-chloro-5-oxo-6H-1,6-naphthyridin-4-yl)amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidine-1-carboxylate?

The InChIKey is BIEGDXWFEACMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O3/c1-29(2,3)40-28(39)36-12-9-17(10-13-36)37-23-16-35(4)26-18(19(23)15-32-37)6-5-7-21(26)33-22-14-24(30)34-20-8-11-31-27(38)25(20)22/h5-8,11,14-15,17H,9-10,12-13,16H2,1-4H3,(H,31,38)(H,33,34).

What are the key properties of tert-butyl 4-[6-[(2-chloro-5-oxo-6H-1,6-naphthyridin-4-yl)amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidine-1-carboxylate?

tert-butyl 4-[6-[(2-chloro-5-oxo-6H-1,6-naphthyridin-4-yl)amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidine-1-carboxylate has a molecular weight of 562.07 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[(2-chloro-5-oxo-6H-1,6-naphthyridin-4-yl)amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 177347908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).