5-[(3S)-3-[(6-bromo-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)methyl-[(2-methoxy-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridin-2-amine

C30H42BrFN6O2 — CID 176549692

About 5-[(3S)-3-[(6-bromo-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)methyl-[(2-methoxy-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridin-2-amine

5-[(3S)-3-[(6-bromo-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)methyl-[(2-methoxy-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridin-2-amine (PubChem CID 176549692) has the molecular formula C30H42BrFN6O2 and a molecular weight of 617.61 g/mol. Its IUPAC name is 5-[(3S)-3-[(6-bromo-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)methyl-[(2-methoxy-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[(3S)-3-[(6-bromo-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)methyl-[(2-methoxy-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridin-2-amine
• PubChem CID: 176549692
• Molecular Formula: C30H42BrFN6O2
• Molecular Weight: 617.61 g/mol
• Exact Mass: 616.25
• IUPAC Name: 5-[(3S)-3-[(6-bromo-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)methyl-[(2-methoxy-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridin-2-amine
• SMILES: COc1cc(CN(CC2CC3CC(F)C(Br)C4OCC(C)N(C2)C34)[C@H]2CCCN(c3ccc(N)nc3)C2)ccn1
• InChI: InChI=1S/C30H42BrFN6O2/c1-19-18-40-30-28(31)25(32)12-22-10-21(16-38(19)29(22)30)15-37(14-20-7-8-34-27(11-20)39-2)24-4-3-9-36(17-24)23-5-6-26(33)35-13-23/h5-8,11,13,19,21-22,24-25,28-30H,3-4,9-10,12,14-18H2,1-2H3,(H2,33,35)/t19?,21?,22?,24-,25?,28?,29?,30?/m0/s1
• InChIKey: VSYOARPBJLUDRB-ZANPBIMGSA-N
• XLogP: 4.14
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.61
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[(6-bromo-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)methyl-[(2-methoxy-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridin-2-amine?

The IUPAC name of 5-[(3S)-3-[(6-bromo-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)methyl-[(2-methoxy-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridin-2-amine (CID 176549692) is 5-[(3S)-3-[(6-bromo-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)methyl-[(2-methoxy-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridin-2-amine.

What is the SMILES notation for 5-[(3S)-3-[(6-bromo-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)methyl-[(2-methoxy-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridin-2-amine?

The canonical SMILES for 5-[(3S)-3-[(6-bromo-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)methyl-[(2-methoxy-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridin-2-amine is COc1cc(CN(CC2CC3CC(F)C(Br)C4OCC(C)N(C2)C34)[C@H]2CCCN(c3ccc(N)nc3)C2)ccn1.

What is the InChIKey of 5-[(3S)-3-[(6-bromo-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)methyl-[(2-methoxy-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridin-2-amine?

The InChIKey is VSYOARPBJLUDRB-ZANPBIMGSA-N. The full InChI is InChI=1S/C30H42BrFN6O2/c1-19-18-40-30-28(31)25(32)12-22-10-21(16-38(19)29(22)30)15-37(14-20-7-8-34-27(11-20)39-2)24-4-3-9-36(17-24)23-5-6-26(33)35-13-23/h5-8,11,13,19,21-22,24-25,28-30H,3-4,9-10,12,14-18H2,1-2H3,(H2,33,35)/t19?,21?,22?,24-,25?,28?,29?,30?/m0/s1.

What are the key properties of 5-[(3S)-3-[(6-bromo-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)methyl-[(2-methoxy-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridin-2-amine?

5-[(3S)-3-[(6-bromo-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)methyl-[(2-methoxy-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridin-2-amine has a molecular weight of 617.61 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-[(6-bromo-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-11-yl)methyl-[(2-methoxy-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridin-2-amine is sourced from PubChem (CID 176549692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).