7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline

C26H24BrCl2N3O2 — CID 140901725

About 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline

7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline (PubChem CID 140901725) has the molecular formula C26H24BrCl2N3O2 and a molecular weight of 561.31 g/mol. Its IUPAC name is 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline.

Molecular Properties

• Compound Name: 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline
• PubChem CID: 140901725
• Molecular Formula: C26H24BrCl2N3O2
• Molecular Weight: 561.31 g/mol
• Exact Mass: 559.04
• IUPAC Name: 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline
• SMILES: CC1(C)O[C@@H]2[C@@H](CCc3ccc4cc(Br)c(Cl)nc4c3)C[C@@H](n3ccc4c(Cl)nccc43)[C@@H]2O1
• InChI: InChI=1S/C26H24BrCl2N3O2/c1-26(2)33-22-16(6-4-14-3-5-15-12-18(27)25(29)31-19(15)11-14)13-21(23(22)34-26)32-10-8-17-20(32)7-9-30-24(17)28/h3,5,7-12,16,21-23H,4,6,13H2,1-2H3/t16-,21+,22+,23-/m0/s1
• InChIKey: DNMDYOXSRRAVBW-PARPOCPVSA-N
• XLogP: 7.37
• TPSA: 49.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.31
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline?

The IUPAC name of 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline (CID 140901725) is 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline.

What is the SMILES notation for 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline?

The canonical SMILES for 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline is CC1(C)O[C@@H]2[C@@H](CCc3ccc4cc(Br)c(Cl)nc4c3)C[C@@H](n3ccc4c(Cl)nccc43)[C@@H]2O1.

What is the InChIKey of 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline?

The InChIKey is DNMDYOXSRRAVBW-PARPOCPVSA-N. The full InChI is InChI=1S/C26H24BrCl2N3O2/c1-26(2)33-22-16(6-4-14-3-5-15-12-18(27)25(29)31-19(15)11-14)13-21(23(22)34-26)32-10-8-17-20(32)7-9-30-24(17)28/h3,5,7-12,16,21-23H,4,6,13H2,1-2H3/t16-,21+,22+,23-/m0/s1.

What are the key properties of 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline?

7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline has a molecular weight of 561.31 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline is sourced from PubChem (CID 140901725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).