6-bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline

C24H31BrClN5O2 — CID 172596153

About 6-bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline

6-bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline (PubChem CID 172596153) has the molecular formula C24H31BrClN5O2 and a molecular weight of 536.90 g/mol. Its IUPAC name is 6-bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline.

Molecular Properties

• Compound Name: 6-bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline
• PubChem CID: 172596153
• Molecular Formula: C24H31BrClN5O2
• Molecular Weight: 536.90 g/mol
• Exact Mass: 535.13
• IUPAC Name: 6-bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline
• SMILES: COCOC(C)CN1CC2CCC(C1)N2c1nc(Cl)nc2cc(Br)c3c(c12)=CC(C)C(C)N=3
• InChI: InChI=1S/C24H31BrClN5O2/c1-13-7-18-21-20(8-19(25)22(18)27-15(13)3)28-24(26)29-23(21)31-16-5-6-17(31)11-30(10-16)9-14(2)33-12-32-4/h7-8,13-17H,5-6,9-12H2,1-4H3
• InChIKey: LWGKYLNUCGIJHV-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 63.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.90
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline?

The IUPAC name of 6-bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline (CID 172596153) is 6-bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline.

What is the SMILES notation for 6-bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline?

The canonical SMILES for 6-bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline is COCOC(C)CN1CC2CCC(C1)N2c1nc(Cl)nc2cc(Br)c3c(c12)=CC(C)C(C)N=3.

What is the InChIKey of 6-bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline?

The InChIKey is LWGKYLNUCGIJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrClN5O2/c1-13-7-18-21-20(8-19(25)22(18)27-15(13)3)28-24(26)29-23(21)31-16-5-6-17(31)11-30(10-16)9-14(2)33-12-32-4/h7-8,13-17H,5-6,9-12H2,1-4H3.

What are the key properties of 6-bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline?

6-bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline has a molecular weight of 536.90 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline is sourced from PubChem (CID 172596153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).