tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane

C27H33Cl2IN6O2 — CID 160523979

About tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane

tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane (PubChem CID 160523979) has the molecular formula C27H33Cl2IN6O2 and a molecular weight of 671.41 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane.

Molecular Properties

• Compound Name: tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane
• PubChem CID: 160523979
• Molecular Formula: C27H33Cl2IN6O2
• Molecular Weight: 671.41 g/mol
• Exact Mass: 670.11
• IUPAC Name: tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane
• SMILES: C.C.CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Cl)nc3c2)CC1.Clc1ccc2ncc(I)cc2n1
• InChI: InChI=1S/C17H21ClN4O2.C8H4ClIN2.2CH4/c1-17(2,3)24-16(23)22-8-6-21(7-9-22)12-10-14-13(19-11-12)4-5-15(18)20-14;9-8-2-1-6-7(12-8)3-5(10)4-11-6;;/h4-5,10-11H,6-9H2,1-3H3;1-4H;2*1H4
• InChIKey: QUQOTIKLXSCDAJ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 84.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.41
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane?

The IUPAC name of tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane (CID 160523979) is tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane.

What is the SMILES notation for tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane?

The canonical SMILES for tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane is C.C.CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Cl)nc3c2)CC1.Clc1ccc2ncc(I)cc2n1.

What is the InChIKey of tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane?

The InChIKey is QUQOTIKLXSCDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2.C8H4ClIN2.2CH4/c1-17(2,3)24-16(23)22-8-6-21(7-9-22)12-10-14-13(19-11-12)4-5-15(18)20-14;9-8-2-1-6-7(12-8)3-5(10)4-11-6;;/h4-5,10-11H,6-9H2,1-3H3;1-4H;2*1H4.

What are the key properties of tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane?

tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane has a molecular weight of 671.41 g/mol, XLogP of 7.50, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane is sourced from PubChem (CID 160523979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).