tert-butyl 5-[7-chloro-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-hydroxy-2-(3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;N,N-dimethylmethanamine

C34H47ClN8O4 — CID 166478474

About tert-butyl 5-[7-chloro-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-hydroxy-2-(3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;N,N-dimethylmethanamine

tert-butyl 5-[7-chloro-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-hydroxy-2-(3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;N,N-dimethylmethanamine (PubChem CID 166478474) has the molecular formula C34H47ClN8O4 and a molecular weight of 667.26 g/mol. Its IUPAC name is tert-butyl 5-[7-chloro-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-hydroxy-2-(3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: tert-butyl 5-[7-chloro-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-hydroxy-2-(3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;N,N-dimethylmethanamine
• PubChem CID: 166478474
• Molecular Formula: C34H47ClN8O4
• Molecular Weight: 667.26 g/mol
• Exact Mass: 666.34
• IUPAC Name: tert-butyl 5-[7-chloro-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-hydroxy-2-(3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;N,N-dimethylmethanamine
• SMILES: CN(C)C.CN(C)C1CN(c2nc3c(O)c(Cl)c(CCC#N)cc3c3c2nc(CCC=O)n3C2C3CC2N(C(=O)OC(C)(C)C)C3)C1
• InChI: InChI=1S/C31H38ClN7O4.C3H9N/c1-31(2,3)43-30(42)38-14-18-13-21(38)26(18)39-22(9-7-11-40)34-25-27(39)20-12-17(8-6-10-33)23(32)28(41)24(20)35-29(25)37-15-19(16-37)36(4)5;1-4(2)3/h11-12,18-19,21,26,41H,6-9,13-16H2,1-5H3;1-3H3
• InChIKey: KHKMBHQVELQNJX-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 131.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.26
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[7-chloro-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-hydroxy-2-(3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;N,N-dimethylmethanamine?

The IUPAC name of tert-butyl 5-[7-chloro-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-hydroxy-2-(3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;N,N-dimethylmethanamine (CID 166478474) is tert-butyl 5-[7-chloro-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-hydroxy-2-(3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;N,N-dimethylmethanamine.

What is the SMILES notation for tert-butyl 5-[7-chloro-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-hydroxy-2-(3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;N,N-dimethylmethanamine?

The canonical SMILES for tert-butyl 5-[7-chloro-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-hydroxy-2-(3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;N,N-dimethylmethanamine is CN(C)C.CN(C)C1CN(c2nc3c(O)c(Cl)c(CCC#N)cc3c3c2nc(CCC=O)n3C2C3CC2N(C(=O)OC(C)(C)C)C3)C1.

What is the InChIKey of tert-butyl 5-[7-chloro-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-hydroxy-2-(3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;N,N-dimethylmethanamine?

The InChIKey is KHKMBHQVELQNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN7O4.C3H9N/c1-31(2,3)43-30(42)38-14-18-13-21(38)26(18)39-22(9-7-11-40)34-25-27(39)20-12-17(8-6-10-33)23(32)28(41)24(20)35-29(25)37-15-19(16-37)36(4)5;1-4(2)3/h11-12,18-19,21,26,41H,6-9,13-16H2,1-5H3;1-3H3.

What are the key properties of tert-butyl 5-[7-chloro-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-hydroxy-2-(3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;N,N-dimethylmethanamine?

tert-butyl 5-[7-chloro-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-hydroxy-2-(3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;N,N-dimethylmethanamine has a molecular weight of 667.26 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[7-chloro-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-hydroxy-2-(3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;N,N-dimethylmethanamine is sourced from PubChem (CID 166478474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).